methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate

C15H20N2O4 — CID 91678179

IUPACmethyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1C
InChIInChI=1S/C15H20N2O4/c1-10-5-3-4-6-13(10)16-14-8-7-11(17(19)20)9-12(14)15(18)21-2/h7-10,13,16H,3-6H2,1-2H3
InChIKeyAWHJMQSAIQQQRG-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.37
Rot. Bonds4

About methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate

methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate (PubChem CID 91678179) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
PubChem CID91678179
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namemethyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1C
InChIInChI=1S/C15H20N2O4/c1-10-5-3-4-6-13(10)16-14-8-7-11(17(19)20)9-12(14)15(18)21-2/h7-10,13,16H,3-6H2,1-2H3
InChIKeyAWHJMQSAIQQQRG-UHFFFAOYSA-N
XLogP3.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
CID 100803906
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
CID 63540588
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 11914750
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 11922955
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405585
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8657165

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate?
The IUPAC name of methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate (CID 91678179) is methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1C.
What is the InChIKey of methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate?
The InChIKey is AWHJMQSAIQQQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-5-3-4-6-13(10)16-14-8-7-11(17(19)20)9-12(14)15(18)21-2/h7-10,13,16H,3-6H2,1-2H3.
What are the key properties of methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate?
methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate has a molecular weight of 292.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate is sourced from PubChem (CID 91678179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).