3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid

C14H18N2O4 — CID 115551068

IUPAC3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-9-4-2-7-12(16(19)20)13(9)15-11-6-3-5-10(8-11)14(17)18/h2,4,7,10-11,15H,3,5-6,8H2,1H3,(H,17,18)
InChIKeyHTLFBFHVWYATCL-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.96
Rot. Bonds4

About 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid

3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 115551068) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID115551068
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-9-4-2-7-12(16(19)20)13(9)15-11-6-3-5-10(8-11)14(17)18/h2,4,7,10-11,15H,3,5-6,8H2,1H3,(H,17,18)
InChIKeyHTLFBFHVWYATCL-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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

N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
CID 115551488
N-(2-methyl-6-nitrophenyl)-1-phenylpyrrolidin-3-amine
CID 133292303
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906
trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
CID 102738826
2-chloro-N-cyclobutyl-6-nitroaniline
CID 62416552
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 53302995
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012
N-(2-methyl-6-nitrophenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 75419291
3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 55146536
N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 133364588
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16958435

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid (CID 115551068) is 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid is Cc1cccc([N+](=O)[O-])c1NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is HTLFBFHVWYATCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-4-2-7-12(16(19)20)13(9)15-11-6-3-5-10(8-11)14(17)18/h2,4,7,10-11,15H,3,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid?
3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115551068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).