1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one

C13H9FN4O3 — CID 166189610

IUPAC1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1Cc1nc2c(F)cccc2[nH]1
InChIInChI=1S/C13H9FN4O3/c14-9-2-1-3-10-13(9)16-11(15-10)7-17-6-8(18(20)21)4-5-12(17)19/h1-6H,7H2,(H,15,16)
InChIKeyQAVZLWQJASDZQS-UHFFFAOYSA-N
MW288.24 g/mol
LogP1.82
Rot. Bonds3

About 1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one

1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one (PubChem CID 166189610) has the molecular formula C13H9FN4O3 and a molecular weight of 288.24 g/mol. Its IUPAC name is 1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one
PubChem CID166189610
Molecular FormulaC13H9FN4O3
Molecular Weight288.24 g/mol
Exact Mass288.07
IUPAC Name1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1Cc1nc2c(F)cccc2[nH]1
InChIInChI=1S/C13H9FN4O3/c14-9-2-1-3-10-13(9)16-11(15-10)7-17-6-8(18(20)21)4-5-12(17)19/h1-6H,7H2,(H,15,16)
InChIKeyQAVZLWQJASDZQS-UHFFFAOYSA-N
XLogP1.82
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one (CID 166189610) is 1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one is O=c1ccc([N+](=O)[O-])cn1Cc1nc2c(F)cccc2[nH]1.
What is the InChIKey of 1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one?
The InChIKey is QAVZLWQJASDZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3/c14-9-2-1-3-10-13(9)16-11(15-10)7-17-6-8(18(20)21)4-5-12(17)19/h1-6H,7H2,(H,15,16).
What are the key properties of 1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one?
1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one has a molecular weight of 288.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 166189610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).