1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one

C13H13ClN4O3 — CID 71592001

IUPAC1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)CNc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O3/c1-9-16-13(18(20)21)8-17(9)7-12(19)6-15-11-4-2-10(14)3-5-11/h2-5,8,15H,6-7H2,1H3
InChIKeyNQIYPRPVGOQXSG-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.43
Rot. Bonds6

About 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one

1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one (PubChem CID 71592001) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
PubChem CID71592001
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)CNc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O3/c1-9-16-13(18(20)21)8-17(9)7-12(19)6-15-11-4-2-10(14)3-5-11/h2-5,8,15H,6-7H2,1H3
InChIKeyNQIYPRPVGOQXSG-UHFFFAOYSA-N
XLogP2.43
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.43
H-Bond Donors ≤ 51
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-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one 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

1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592021
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592020
1-(2-methoxyanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71591999
2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 42644678
N-(1-amino-2-methylpropan-2-yl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119522602
N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol
CID 59711077
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
The IUPAC name of 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one (CID 71592001) is 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
The canonical SMILES for 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one is Cc1nc([N+](=O)[O-])cn1CC(=O)CNc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
The InChIKey is NQIYPRPVGOQXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-9-16-13(18(20)21)8-17(9)7-12(19)6-15-11-4-2-10(14)3-5-11/h2-5,8,15H,6-7H2,1H3.
What are the key properties of 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one?
1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one has a molecular weight of 308.73 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one is sourced from PubChem (CID 71592001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).