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N,N-dimethyl-1-(2-methyl-5-nitro-1H-indol-3-yl)methanamine structure
N,N-dimethyl-1-(2-methyl-5-nitro-1H-indol-3-yl)methanamine structure

N,N-dimethyl-1-(2-methyl-5-nitro-1H-indol-3-yl)methanamine

Iupac Name:7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CAS No.:20925-64-8
Molecular Weight:221.2524
1. Names and Identifiers
1.1 Name
N,N-dimethyl-1-(2-methyl-5-nitro-1H-indol-3-yl)methanamine
1.2 Synonyms

2-Methyl-5-nitro-furan-3-carbonsaeure-aethylester 2-methyl-5-nitro-furan-3-carboxylic acid ethyl ester 2-Methyl-5-nitro-gramin 5-Nitro-2-methyl-gramin dimethyl-(2-methyl-5-nitro-indol-3-ylmethyl)-amine ETHYL 2-METHYL-5-NITRO-FURAN-3-CARBOXYLATE

1.3 CAS No.
20925-64-8
1.4 CID
11401769
1.5 Molecular Formula
(C10H10.C8H8.Mo)x (isomer)
1.6 Inchi
InChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
1.7 InChkey
RXKTVGMZJMDNLF-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=C2CC(=O)NCCC2=C1)OC
1.9 Isomers Smiles
COC1=C(C=C2CC(=O)NCCC2=C1)OC
2. Properties
3.1 Refractive index
1.527
3.1 Vapour pressure
7.05E-08mmHg at 25°C
3.1 Precise Quality
221.10500
3.1 PSA
47.56000
3.1 logP
1.24740
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:221.2524g/mol
  • Molecular Formula:(C10H10.C8H8.Mo)x
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.1
  • Exact Mass:221.10519334
  • Monoisotopic Mass:221.10519334
  • Complexity:257
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:47.6
  • Heavy Atom Count:16
  • 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
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