1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone

C11H8ClN3O3 — CID 3511511

IUPAC1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O3/c12-9-3-1-8(2-4-9)10(16)5-14-6-11(13-7-14)15(17)18/h1-4,6-7H,5H2
InChIKeyVFQXAZWYYVJHRX-UHFFFAOYSA-N
MW265.66 g/mol
LogP2.33
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone

1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone (PubChem CID 3511511) has the molecular formula C11H8ClN3O3 and a molecular weight of 265.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone
PubChem CID3511511
Molecular FormulaC11H8ClN3O3
Molecular Weight265.66 g/mol
Exact Mass265.03
IUPAC Name1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O3/c12-9-3-1-8(2-4-9)10(16)5-14-6-11(13-7-14)15(17)18/h1-4,6-7H,5H2
InChIKeyVFQXAZWYYVJHRX-UHFFFAOYSA-N
XLogP2.33
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone (CID 3511511) is 1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone?
The InChIKey is VFQXAZWYYVJHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3/c12-9-3-1-8(2-4-9)10(16)5-14-6-11(13-7-14)15(17)18/h1-4,6-7H,5H2.
What are the key properties of 1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone?
1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone has a molecular weight of 265.66 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 3511511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).