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

C13H17ClN2O2 — CID 43317145

IUPAC4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
SMILESCC1CCCC(Nc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O2/c1-9-3-2-4-11(7-9)15-12-6-5-10(14)8-13(12)16(17)18/h5-6,8-9,11,15H,2-4,7H2,1H3
InChIKeyUEXQMCBSHONSEY-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.24
Rot. Bonds3

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

4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline (PubChem CID 43317145) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
PubChem CID43317145
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
SMILESCC1CCCC(Nc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O2/c1-9-3-2-4-11(7-9)15-12-6-5-10(14)8-13(12)16(17)18/h5-6,8-9,11,15H,2-4,7H2,1H3
InChIKeyUEXQMCBSHONSEY-UHFFFAOYSA-N
XLogP4.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.24
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-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
CID 60780992
4-chloro-2-methyl-N-(3-methylcyclohexyl)aniline
CID 43111567
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976
4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 43686373
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
6-[(3-methylcyclohexyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 43451837

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline?
The IUPAC name of 4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline (CID 43317145) is 4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline?
The canonical SMILES for 4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline is CC1CCCC(Nc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline?
The InChIKey is UEXQMCBSHONSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9-3-2-4-11(7-9)15-12-6-5-10(14)8-13(12)16(17)18/h5-6,8-9,11,15H,2-4,7H2,1H3.
What are the key properties of 4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline?
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline has a molecular weight of 268.74 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 43317145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).