3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide

C15H19ClN2O3 — CID 82778025

IUPAC3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
SMILESCC1(C)CCCCC1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H19ClN2O3/c1-15(2)8-4-3-5-13(15)17-14(19)10-6-7-12(18(20)21)11(16)9-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19)
InChIKeyFUZWAOTYRHZCAC-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.95
Rot. Bonds3

About 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide

3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide (PubChem CID 82778025) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
PubChem CID82778025
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
SMILESCC1(C)CCCCC1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H19ClN2O3/c1-15(2)8-4-3-5-13(15)17-14(19)10-6-7-12(18(20)21)11(16)9-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19)
InChIKeyFUZWAOTYRHZCAC-UHFFFAOYSA-N
XLogP3.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.95
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'}

Analyze 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
CID 79869888
N-(2,2-dimethylcyclopentyl)-4-hydrazinyl-3-nitrobenzamide
CID 79870740
3-chloro-N-(2,2-dimethylcyclopentyl)-4-hydroxybenzamide
CID 79840670
3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 82780893
3-amino-4-chloro-N-(2,2-dimethylcyclopentyl)benzamide
CID 79855162
3-chloro-N-(2-methylcyclopropyl)-4-nitrobenzamide
CID 82780340
5-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzamide
CID 79873334
3-chloro-4-nitro-N-(thian-3-yl)benzamide
CID 113342817
3-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304
2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide
CID 79871473
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 79872227

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide (CID 82778025) is 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide is CC1(C)CCCCC1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide?
The InChIKey is FUZWAOTYRHZCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-15(2)8-4-3-5-13(15)17-14(19)10-6-7-12(18(20)21)11(16)9-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19).
What are the key properties of 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide?
3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide has a molecular weight of 310.78 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide is sourced from PubChem (CID 82778025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).