1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid

C15H20N2O4 — CID 115436204

IUPAC1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NCC2(C(=O)O)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11-5-6-12(13(9-11)17(20)21)16-10-15(14(18)19)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyNXIYWWAPLDUDML-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.35
Rot. Bonds5

About 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid

1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436204) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115436204
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NCC2(C(=O)O)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11-5-6-12(13(9-11)17(20)21)16-10-15(14(18)19)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyNXIYWWAPLDUDML-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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

1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436134
1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311123
2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid
CID 64700603
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
CID 105419043
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[(2-carbamoyl-5-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433325
3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol
CID 133389887
1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid (CID 115436204) is 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid is Cc1ccc(NCC2(C(=O)O)CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NXIYWWAPLDUDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-5-6-12(13(9-11)17(20)21)16-10-15(14(18)19)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10H2,1H3,(H,18,19).
What are the key properties of 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).