2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline

C13H17BrN2O2 — CID 43742254

IUPAC2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
SMILESCC1CCCC(Nc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(17)18)8-12(13)14/h5-6,8-10,15H,2-4,7H2,1H3
InChIKeyCOQYWBZMFFORDA-UHFFFAOYSA-N
MW313.19 g/mol
LogP4.35
Rot. Bonds3

About 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline

2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline (PubChem CID 43742254) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
PubChem CID43742254
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
SMILESCC1CCCC(Nc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(17)18)8-12(13)14/h5-6,8-10,15H,2-4,7H2,1H3
InChIKeyCOQYWBZMFFORDA-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103703273
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
2-fluoro-N-(3-methylcyclopentyl)-5-nitroaniline
CID 64501710
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683
2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 64818204
2-(2-bromo-4-nitroanilino)cyclohexan-1-ol
CID 55063752
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773
6-hydrazinyl-N-(3-methylcyclohexyl)-4-nitropyridin-2-amine
CID 114071424

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline?
The IUPAC name of 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline (CID 43742254) is 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline?
The canonical SMILES for 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline is CC1CCCC(Nc2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline?
The InChIKey is COQYWBZMFFORDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(17)18)8-12(13)14/h5-6,8-10,15H,2-4,7H2,1H3.
What are the key properties of 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline?
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline has a molecular weight of 313.19 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline is sourced from PubChem (CID 43742254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).