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Benzene, 1,4-dibromo-2,3-dimethyl-5,6-dinitro- structure
Benzene, 1,4-dibromo-2,3-dimethyl-5,6-dinitro- structure

Benzene, 1,4-dibromo-2,3-dimethyl-5,6-dinitro-

Iupac Name:4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CAS No.:146986-50-7
Molecular Weight:247.342
1. Names and Identifiers
1.1 Name
Benzene, 1,4-dibromo-2,3-dimethyl-5,6-dinitro-
1.2 CAS No.
146986-50-7
1.3 CID
448042
1.4 Molecular Formula
C15H26O7 (isomer)
1.5 Inchi
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1
1.6 InChkey
IYOZTVGMEWJPKR-VOMCLLRMSA-N
1.7 Canonical Smiles
CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N
1.8 Isomers Smiles
C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N
2. Properties
3.1 Boiling point
366.1±42.0 °C(Predicted)
3.1 Refractive index
1.578
3.1 Vapour pressure
9.74E-09mmHg at 25°C
3.1 Precise Quality
247.16800
3.1 PSA
68.01000
3.1 logP
2.94700
3. Safety and Handling
4.1 Risk Statements
20/21/22
4.1 Safety Statements
36
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight:247.342g/mol
  • Molecular Formula:C15H26O7
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.9
  • Exact Mass:247.168462302
  • Monoisotopic Mass:247.168462302
  • Complexity:268
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:68
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:1
  • 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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