2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline

C12H14BrClN2O2 — CID 50879522

IUPAC2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NC2CCCCC2)c(Br)c1
InChIInChI=1S/C12H14BrClN2O2/c13-10-6-9(16(17)18)7-11(14)12(10)15-8-4-2-1-3-5-8/h6-8,15H,1-5H2
InChIKeyQFOPZCBMUDOLKY-UHFFFAOYSA-N
MW333.61 g/mol
LogP4.76
Rot. Bonds3

About 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline

2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline (PubChem CID 50879522) has the molecular formula C12H14BrClN2O2 and a molecular weight of 333.61 g/mol. Its IUPAC name is 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline
PubChem CID50879522
Molecular FormulaC12H14BrClN2O2
Molecular Weight333.61 g/mol
Exact Mass331.99
IUPAC Name2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NC2CCCCC2)c(Br)c1
InChIInChI=1S/C12H14BrClN2O2/c13-10-6-9(16(17)18)7-11(14)12(10)15-8-4-2-1-3-5-8/h6-8,15H,1-5H2
InChIKeyQFOPZCBMUDOLKY-UHFFFAOYSA-N
XLogP4.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 54.76
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-cyclohexyl-6-ethyl-4-nitroaniline
CID 91681157
2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine
CID 50879510
2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
CID 106891661
3-bromo-N-cyclohexyl-5-nitropyridin-2-amine
CID 79535138
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine
CID 106891740
2,6-dichloro-N-(1-cyclopentylethyl)-4-nitroaniline
CID 106891570
cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone
CID 133492676
5-(2,6-dichloro-4-nitroanilino)piperidin-2-one
CID 104917416
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid
CID 107190717
(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
CID 100804935

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline?
The IUPAC name of 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline (CID 50879522) is 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline.
What is the SMILES notation for 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline?
The canonical SMILES for 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline is O=[N+]([O-])c1cc(Cl)c(NC2CCCCC2)c(Br)c1.
What is the InChIKey of 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline?
The InChIKey is QFOPZCBMUDOLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O2/c13-10-6-9(16(17)18)7-11(14)12(10)15-8-4-2-1-3-5-8/h6-8,15H,1-5H2.
What are the key properties of 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline?
2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline has a molecular weight of 333.61 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline is sourced from PubChem (CID 50879522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).