1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole

C11H10FN3O2 — CID 2728093

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1Cc1ccc(F)cc1
InChIInChI=1S/C11H10FN3O2/c1-8-13-11(15(16)17)7-14(8)6-9-2-4-10(12)5-3-9/h2-5,7H,6H2,1H3
InChIKeyANWLFOLYHZHQIN-UHFFFAOYSA-N
MW235.22 g/mol
LogP2.29
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole

1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole (PubChem CID 2728093) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole
PubChem CID2728093
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1Cc1ccc(F)cc1
InChIInChI=1S/C11H10FN3O2/c1-8-13-11(15(16)17)7-14(8)6-9-2-4-10(12)5-3-9/h2-5,7H,6H2,1H3
InChIKeyANWLFOLYHZHQIN-UHFFFAOYSA-N
XLogP2.29
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 52.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole (CID 2728093) is 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole is Cc1nc([N+](=O)[O-])cn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole?
The InChIKey is ANWLFOLYHZHQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-8-13-11(15(16)17)7-14(8)6-9-2-4-10(12)5-3-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole?
1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole has a molecular weight of 235.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitroimidazole is sourced from PubChem (CID 2728093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).