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1,2,3,4,5-pentamethyl-5-nitrocyclopenta-1,3-diene structure

3D Mol Similar

1,2,3,4,5-pentamethyl-5-nitrocyclopenta-1,3-diene structure

1,2,3,4,5-pentamethyl-5-nitrocyclopenta-1,3-diene

: CAS No.: 103185-21-3; Molecular Weight：181.23200; Modify Date.: 2022-10-28 23:37

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1,2,3,4,5-pentamethyl-5-nitrocyclopenta-1,3-diene; 1.2 Synonyms; 1,3-Cyclopentadiene,1,2,3,4,5-pentamethyl-5-nitro5-nitro-1,2,3,4,5-pentamethyl-1,3-cyclopentadiene5-nitro-1,2,3,4,5-pentamethylcyclopentadiene

1.3 CAS No.: 103185-21-3

1.4 CID: 13765033

1.5 Molecular Formula: C10H15NO2 (isomer)

1.6 Inchi: InChI=1S/C10H15NO2/c1-6-7(2)9(4)10(5,8(6)3)11(12)13/h1-5H3

1.7 InChIkey: MYNVUNHEYXHYFT-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C(C(=C1C)C)(C)[N+](=O)[O-])C

1.9 Isomers Smiles: CC1=C(C(C(=C1C)C)(C)[N+](=O)[O-])C

2. Properties

2.1 Precise Quality: 181.11000

2.1 PSA: 45.82000

2.1 logP: 3.23140

3. NMR Spectrum

13C NMR : Predict

13C NMR : Predict 1,2,3,4,5-pentamethyl-5-nitrocyclopenta-1,3-diene 103185-21-3

1H NMR : Predict

1H NMR : Predict 1,2,3,4,5-pentamethyl-5-nitrocyclopenta-1,3-diene 103185-21-3

4. Computational chemical data

Molecular Weight: 181.23200g/mol
Molecular Formula: C₁₀H₁₅NO₂
Compound Is Canonicalized: True
XLogP3-AA: 1.3
Exact Mass: 181.110278721
Monoisotopic Mass: 181.110278721
Complexity: 307
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 45.8
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHAAEAAAADIiBAAACAAAQQACBAgBAAwCAAAAgAAAgCAAAAAgIAAIAAAAAAAAAgAAIgAIAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Realated Product Infomation

Nitrocyclopenta[cd]pyrene

82850-43-9 Nitrocyclopenta[cd]pyrene

Cyclotrisiloxanol, pentamethyl-

106916-50-1 Cyclotrisiloxanol, pentamethyl-

Silanecarboxamide, pentamethyl- (9CI)

479486-96-9 Silanecarboxamide, pentamethyl- (9CI)

1,1,2,3,3-PentaMethyl Guanidine

13439-84-4 1,1,2,3,3-PentaMethyl Guanidine

Benzoyl chloride, pentamethyl-

160723-85-3 Benzoyl chloride, pentamethyl-

Phenol,2,3,4,5,6-pentamethyl-

2819-86-5 Phenol,2,3,4,5,6-pentamethyl-

1,2,2,6,6-Pentamethyl-4-piperidinol

2403-89-6 1,2,2,6,6-Pentamethyl-4-piperidinol

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Directory

1. Names and Identifiers

: 1.1 Name; 1.2 Synonyms; 1.3 CAS No.; 1.4 CID; 1.5 Molecular Formula; 1.6 Inchi; 1.7 InChIkey; 1.8 Canonical Smiles; 1.9 Isomers Smiles

2. Properties

: 2.1 Precise Quality; 2.1 PSA; 2.1 logP

4.Computational chemical data

Names and ldentifier Properties Use and Manufacturing MSDS Other Information