5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline

C13H17BrN2O2 — CID 65341912

IUPAC5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
SMILESCC1CCCCC1Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O2/c1-9-4-2-3-5-11(9)15-12-8-10(14)6-7-13(12)16(17)18/h6-9,11,15H,2-5H2,1H3
InChIKeyZAWGFDCADOBUEL-UHFFFAOYSA-N
MW313.19 g/mol
LogP4.35
Rot. Bonds3

About 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline

5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline (PubChem CID 65341912) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
PubChem CID65341912
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
SMILESCC1CCCCC1Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O2/c1-9-4-2-3-5-11(9)15-12-8-10(14)6-7-13(12)16(17)18/h6-9,11,15H,2-5H2,1H3
InChIKeyZAWGFDCADOBUEL-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

5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865
5-bromo-N-(2-methylcyclopropyl)-2-nitroaniline
CID 65341327
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
2,4-dimethyl-N-(2-methylcyclohexyl)-5-nitroaniline
CID 104757489
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
CID 114907423
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
5-bromo-N-cyclopent-3-en-1-yl-2-nitroaniline
CID 115715250

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline?
The IUPAC name of 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline (CID 65341912) is 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline is CC1CCCCC1Nc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline?
The InChIKey is ZAWGFDCADOBUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-4-2-3-5-11(9)15-12-8-10(14)6-7-13(12)16(17)18/h6-9,11,15H,2-5H2,1H3.
What are the key properties of 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline?
5-bromo-N-(2-methylcyclohexyl)-2-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 5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 65341912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).