1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid

C14H18N2O4 — CID 62911078

IUPAC1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-5-6-11(9-12(10)16(19)20)15-14(13(17)18)7-3-2-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyXVHUSVKIPCAWLJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.10
Rot. Bonds4

About 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid

1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 62911078) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID62911078
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-5-6-11(9-12(10)16(19)20)15-14(13(17)18)7-3-2-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyXVHUSVKIPCAWLJ-UHFFFAOYSA-N
XLogP3.10
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.10
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

1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584340
1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid
CID 114990350
1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid
CID 81274418
1-(4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 61291030
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide
CID 115447360
2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 55131899
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108593
2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid
CID 65266182
3-ethyl-N-(4-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 63132622
1-[(1-methyl-4-nitropyrazol-3-yl)amino]cyclohexane-1-carboxylic acid
CID 103079277

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid (CID 62911078) is 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid is Cc1ccc(NC2(C(=O)O)CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is XVHUSVKIPCAWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-5-6-11(9-12(10)16(19)20)15-14(13(17)18)7-3-2-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3,(H,17,18).
What are the key properties of 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid?
1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62911078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).