1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

C12H10FN3O3 — CID 2809586

IUPAC1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H10FN3O3/c1-8-14-12(16(18)19)7-15(8)6-11(17)9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3
InChIKeyVVPLGCOLJWASFR-UHFFFAOYSA-N
MW263.23 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (PubChem CID 2809586) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
PubChem CID2809586
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Name1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H10FN3O3/c1-8-14-12(16(18)19)7-15(8)6-11(17)9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3
InChIKeyVVPLGCOLJWASFR-UHFFFAOYSA-N
XLogP2.12
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 52.12
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-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (CID 2809586) is 1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The InChIKey is VVPLGCOLJWASFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c1-8-14-12(16(18)19)7-15(8)6-11(17)9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone has a molecular weight of 263.23 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 2809586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).