4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide

C15H20N2O3 — CID 2640742

IUPAC4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-5-3-4-6-13(10)16-15(18)12-8-7-11(2)14(9-12)17(19)20/h7-10,13H,3-6H2,1-2H3,(H,16,18)/t10-,13+/m0/s1
InChIKeyCNANNDPCDBDKLB-GXFFZTMASA-N
MW276.34 g/mol
LogP3.21
Rot. Bonds3

About 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide

4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide (PubChem CID 2640742) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
PubChem CID2640742
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-5-3-4-6-13(10)16-15(18)12-8-7-11(2)14(9-12)17(19)20/h7-10,13H,3-6H2,1-2H3,(H,16,18)/t10-,13+/m0/s1
InChIKeyCNANNDPCDBDKLB-GXFFZTMASA-N
XLogP3.21
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.21
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-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090
3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 82780893
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide
CID 106365876
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
4-amino-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]benzamide
CID 30117194
3-methoxy-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9084365
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
CID 43595120
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548
4-hydroxy-3-methyl-N-(2-methylcyclopentyl)benzamide
CID 113358322

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide (CID 2640742) is 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide is Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide?
The InChIKey is CNANNDPCDBDKLB-GXFFZTMASA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-5-3-4-6-13(10)16-15(18)12-8-7-11(2)14(9-12)17(19)20/h7-10,13H,3-6H2,1-2H3,(H,16,18)/t10-,13+/m0/s1.
What are the key properties of 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide?
4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide has a molecular weight of 276.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide is sourced from PubChem (CID 2640742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).