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

C14H17ClN2O3 — CID 82780893

IUPAC3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide
SMILESCC1CCCCC1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H17ClN2O3/c1-9-4-2-3-5-12(9)16-14(18)10-6-7-13(17(19)20)11(15)8-10/h6-9,12H,2-5H2,1H3,(H,16,18)
InChIKeyRSHDVNJJEUAEOC-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.56
Rot. Bonds3

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

3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide (PubChem CID 82780893) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide
PubChem CID82780893
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide
SMILESCC1CCCCC1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H17ClN2O3/c1-9-4-2-3-5-12(9)16-14(18)10-6-7-13(17(19)20)11(15)8-10/h6-9,12H,2-5H2,1H3,(H,16,18)
InChIKeyRSHDVNJJEUAEOC-UHFFFAOYSA-N
XLogP3.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.56
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

3-chloro-N-(2-methylcyclopropyl)-4-nitrobenzamide
CID 82780340
3-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090
4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2640742
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
CID 82778025
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
5-hydroxy-N-(2-methylcycloheptyl)-2-nitrobenzamide
CID 107076139
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
3-chloro-4-nitro-N-(thian-3-yl)benzamide
CID 113342817
5-amino-N-(2-methylcyclopentyl)-2-nitrobenzamide
CID 63279171
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 98869594
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide (CID 82780893) is 3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide is CC1CCCCC1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide?
The InChIKey is RSHDVNJJEUAEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-4-2-3-5-12(9)16-14(18)10-6-7-13(17(19)20)11(15)8-10/h6-9,12H,2-5H2,1H3,(H,16,18).
What are the key properties of 3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide?
3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide has a molecular weight of 296.75 g/mol, XLogP of 3.56, 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-methylcyclohexyl)-4-nitrobenzamide is sourced from PubChem (CID 82780893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).