4-bromo-N-cyclohexyl-3-nitroaniline

C12H15BrN2O2 — CID 79767525

IUPAC4-bromo-N-cyclohexyl-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NC2CCCCC2)ccc1Br
InChIInChI=1S/C12H15BrN2O2/c13-11-7-6-10(8-12(11)15(16)17)14-9-4-2-1-3-5-9/h6-9,14H,1-5H2
InChIKeyAYYYEJMMDZRLDT-UHFFFAOYSA-N
MW299.17 g/mol
LogP4.10
Rot. Bonds3

About 4-bromo-N-cyclohexyl-3-nitroaniline

4-bromo-N-cyclohexyl-3-nitroaniline (PubChem CID 79767525) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-bromo-N-cyclohexyl-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-cyclohexyl-3-nitroaniline
PubChem CID79767525
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name4-bromo-N-cyclohexyl-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NC2CCCCC2)ccc1Br
InChIInChI=1S/C12H15BrN2O2/c13-11-7-6-10(8-12(11)15(16)17)14-9-4-2-1-3-5-9/h6-9,14H,1-5H2
InChIKeyAYYYEJMMDZRLDT-UHFFFAOYSA-N
XLogP4.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 54.10
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

N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 79754258
1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea
CID 115766145
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
CID 79767906
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclohexyl-3-nitroaniline?
The IUPAC name of 4-bromo-N-cyclohexyl-3-nitroaniline (CID 79767525) is 4-bromo-N-cyclohexyl-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-cyclohexyl-3-nitroaniline?
The canonical SMILES for 4-bromo-N-cyclohexyl-3-nitroaniline is O=[N+]([O-])c1cc(NC2CCCCC2)ccc1Br.
What is the InChIKey of 4-bromo-N-cyclohexyl-3-nitroaniline?
The InChIKey is AYYYEJMMDZRLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-11-7-6-10(8-12(11)15(16)17)14-9-4-2-1-3-5-9/h6-9,14H,1-5H2.
What are the key properties of 4-bromo-N-cyclohexyl-3-nitroaniline?
4-bromo-N-cyclohexyl-3-nitroaniline has a molecular weight of 299.17 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclohexyl-3-nitroaniline is sourced from PubChem (CID 79767525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).