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

C12H18N4O4 — CID 61292209

IUPAC3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2c([N+](=O)[O-])ncn2C)(C(=O)O)C1
InChIInChI=1S/C12H18N4O4/c1-8-4-3-5-12(6-8,11(17)18)14-10-9(16(19)20)13-7-15(10)2/h7-8,14H,3-6H2,1-2H3,(H,17,18)
InChIKeyADEPHSQNRUVEOS-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.77
Rot. Bonds4

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

3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 61292209) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID61292209
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2c([N+](=O)[O-])ncn2C)(C(=O)O)C1
InChIInChI=1S/C12H18N4O4/c1-8-4-3-5-12(6-8,11(17)18)14-10-9(16(19)20)13-7-15(10)2/h7-8,14H,3-6H2,1-2H3,(H,17,18)
InChIKeyADEPHSQNRUVEOS-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid (CID 61292209) is 3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid is CC1CCCC(Nc2c([N+](=O)[O-])ncn2C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is ADEPHSQNRUVEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8-4-3-5-12(6-8,11(17)18)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 3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[(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 3-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61292209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).