1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole

C11H10ClN3O2 — CID 673020

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c1-8-13-6-11(15(16)17)14(8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3
InChIKeyXQYSXXHVPOUFJP-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.80
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole

1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole (PubChem CID 673020) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole
PubChem CID673020
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c1-8-13-6-11(15(16)17)14(8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3
InChIKeyXQYSXXHVPOUFJP-UHFFFAOYSA-N
XLogP2.80
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
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'}

Analyze 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole (CID 673020) is 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole?
The InChIKey is XQYSXXHVPOUFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-8-13-6-11(15(16)17)14(8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole?
1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole has a molecular weight of 251.67 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazole is sourced from PubChem (CID 673020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).