5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid

C15H20N2O4 — CID 63244434

IUPAC5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
SMILESCC1CCC(CNc2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1
InChIInChI=1S/C15H20N2O4/c1-10-2-4-11(5-3-10)9-16-12-6-7-14(17(20)21)13(8-12)15(18)19/h6-8,10-11,16H,2-5,9H2,1H3,(H,18,19)
InChIKeyXRDPXBGUNXTHSA-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.53
Rot. Bonds5

About 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid

5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid (PubChem CID 63244434) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
PubChem CID63244434
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
SMILESCC1CCC(CNc2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1
InChIInChI=1S/C15H20N2O4/c1-10-2-4-11(5-3-10)9-16-12-6-7-14(17(20)21)13(8-12)15(18)19/h6-8,10-11,16H,2-5,9H2,1H3,(H,18,19)
InChIKeyXRDPXBGUNXTHSA-UHFFFAOYSA-N
XLogP3.53
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(2-cyclopentylethylamino)-2-nitrobenzoic acid
CID 60731970
1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone
CID 100759288
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid
CID 61404474
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone
CID 100760294
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
N-(cyclopropylmethyl)-N-methyl-2-nitro-5-(propylamino)benzamide
CID 62180251
5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 114108244
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
CID 106256993

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid?
The IUPAC name of 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid (CID 63244434) is 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid is CC1CCC(CNc2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid?
The InChIKey is XRDPXBGUNXTHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-2-4-11(5-3-10)9-16-12-6-7-14(17(20)21)13(8-12)15(18)19/h6-8,10-11,16H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid?
5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 63244434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).