2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide

C15H19ClN2O3 — CID 103753304

IUPAC2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
SMILESCC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCCCC1
InChIInChI=1S/C15H19ClN2O3/c1-15(7-3-2-4-8-15)10-17-14(19)12-6-5-11(18(20)21)9-13(12)16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyXXLFHJOJUJQRAT-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.95
Rot. Bonds4

About 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide

2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide (PubChem CID 103753304) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
PubChem CID103753304
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
SMILESCC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCCCC1
InChIInChI=1S/C15H19ClN2O3/c1-15(7-3-2-4-8-15)10-17-14(19)12-6-5-11(18(20)21)9-13(12)16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyXXLFHJOJUJQRAT-UHFFFAOYSA-N
XLogP3.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Related Compounds

2-chloro-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63821949
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221
2-(methylamino)-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63822125
5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
CID 103753259
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
CID 113251845
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
CID 79037452
4-amino-2-chloro-N-[(1-methylcyclopentyl)methyl]benzamide;hydrochloride
CID 119780555
methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 25467190
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide
CID 90624151

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide (CID 103753304) is 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide is CC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCCCC1.
What is the InChIKey of 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide?
The InChIKey is XXLFHJOJUJQRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-15(7-3-2-4-8-15)10-17-14(19)12-6-5-11(18(20)21)9-13(12)16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19).
What are the key properties of 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide?
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide has a molecular weight of 310.78 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 103753304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).