4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid

C15H20N2O4 — CID 115981031

IUPAC4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-10-3-5-15(6-4-10,14(18)19)16-12-7-11(2)8-13(9-12)17(20)21/h7-10,16H,3-6H2,1-2H3,(H,18,19)
InChIKeyYXPUYRZIFRIKAK-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.35
Rot. Bonds4

About 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid

4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 115981031) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID115981031
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-10-3-5-15(6-4-10,14(18)19)16-12-7-11(2)8-13(9-12)17(20)21/h7-10,16H,3-6H2,1-2H3,(H,18,19)
InChIKeyYXPUYRZIFRIKAK-UHFFFAOYSA-N
XLogP3.35
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.35
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

[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
CID 79050444
3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
CID 112648648
4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid
CID 67655150
3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106214906
N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888
1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 79049577
4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol
CID 115981396
1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
CID 114048043
1-(4-carbamoylanilino)-4-methylcyclohexane-1-carboxylic acid
CID 61289571
3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 112649328
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid (CID 115981031) is 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid is Cc1cc(NC2(C(=O)O)CCC(C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is YXPUYRZIFRIKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-3-5-15(6-4-10,14(18)19)16-12-7-11(2)8-13(9-12)17(20)21/h7-10,16H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid?
4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115981031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).