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

C15H20N2O3 — CID 2235548

IUPAC2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
SMILESCc1c(C(=O)N[C@H]2CCCC[C@H]2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-6-3-4-8-13(10)16-15(18)12-7-5-9-14(11(12)2)17(19)20/h5,7,9-10,13H,3-4,6,8H2,1-2H3,(H,16,18)/t10-,13+/m1/s1
InChIKeyWCNVQOKKYWGOMY-MFKMUULPSA-N
MW276.34 g/mol
LogP3.21
Rot. Bonds3

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

2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide (PubChem CID 2235548) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
PubChem CID2235548
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
SMILESCc1c(C(=O)N[C@H]2CCCC[C@H]2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-6-3-4-8-13(10)16-15(18)12-7-5-9-14(11(12)2)17(19)20/h5,7,9-10,13H,3-4,6,8H2,1-2H3,(H,16,18)/t10-,13+/m1/s1
InChIKeyWCNVQOKKYWGOMY-MFKMUULPSA-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

2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556205
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120556204
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825
3-hydroxy-2-methyl-N-(2-methylcycloheptyl)benzamide
CID 82829354
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
3-amino-N-(2-methylcyclopentyl)-2-nitrobenzamide
CID 115549026
5-hydroxy-N-(2-methylcycloheptyl)-2-nitrobenzamide
CID 107076139
2-methyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 804412
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306
3-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090
4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2640742
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide (CID 2235548) is 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide is Cc1c(C(=O)N[C@H]2CCCC[C@H]2C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide?
The InChIKey is WCNVQOKKYWGOMY-MFKMUULPSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-6-3-4-8-13(10)16-15(18)12-7-5-9-14(11(12)2)17(19)20/h5,7,9-10,13H,3-4,6,8H2,1-2H3,(H,16,18)/t10-,13+/m1/s1.
What are the key properties of 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide?
2-methyl-N-[(1S,2R)-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 2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide is sourced from PubChem (CID 2235548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).