1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid

C12H18N4O4 — CID 83214229

IUPAC1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1NC1CCCCC1(C)C(=O)O
InChIInChI=1S/C12H18N4O4/c1-12(11(17)18)6-4-3-5-8(12)14-10-9(16(19)20)13-7-15(10)2/h7-8,14H,3-6H2,1-2H3,(H,17,18)
InChIKeyKCIRVHFOYFIVPB-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.77
Rot. Bonds4

About 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid

1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 83214229) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID83214229
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1NC1CCCCC1(C)C(=O)O
InChIInChI=1S/C12H18N4O4/c1-12(11(17)18)6-4-3-5-8(12)14-10-9(16(19)20)13-7-15(10)2/h7-8,14H,3-6H2,1-2H3,(H,17,18)
InChIKeyKCIRVHFOYFIVPB-UHFFFAOYSA-N
XLogP1.77
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83209373
1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclopentane-1-carboxylic acid
CID 61292165
2,2-dimethyl-3-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclobutan-1-ol
CID 114630052
1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 83214225
1-methyl-2-(1,2,4-thiadiazol-5-ylamino)cyclohexane-1-carboxylic acid
CID 83214146
2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
CID 61016160
3-methyl-N-(2-methylcyclopentyl)-5-nitroimidazol-4-amine
CID 63281307
2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
CID 62696940
N-(azetidin-3-yl)-3-methyl-5-nitroimidazol-4-amine
CID 66185866
1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 82763428
[1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclopropyl]methanol
CID 115761318
1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 83213695

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid (CID 83214229) is 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid is Cn1cnc([N+](=O)[O-])c1NC1CCCCC1(C)C(=O)O.
What is the InChIKey of 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is KCIRVHFOYFIVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-12(11(17)18)6-4-3-5-8(12)14-10-9(16(19)20)13-7-15(10)2/h7-8,14H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).