3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one

C12H8BrFN2O3 — CID 75381210

IUPAC3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1Cc1ccc(F)cc1
InChIInChI=1S/C12H8BrFN2O3/c13-11-5-10(16(18)19)7-15(12(11)17)6-8-1-3-9(14)4-2-8/h1-5,7H,6H2
InChIKeyHFFXJYYRMXECFG-UHFFFAOYSA-N
MW327.11 g/mol
LogP2.71
Rot. Bonds3

About 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one

3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one (PubChem CID 75381210) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
PubChem CID75381210
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1Cc1ccc(F)cc1
InChIInChI=1S/C12H8BrFN2O3/c13-11-5-10(16(18)19)7-15(12(11)17)6-8-1-3-9(14)4-2-8/h1-5,7H,6H2
InChIKeyHFFXJYYRMXECFG-UHFFFAOYSA-N
XLogP2.71
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 52.71
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 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one (CID 75381210) is 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one is O=c1c(Br)cc([N+](=O)[O-])cn1Cc1ccc(F)cc1.
What is the InChIKey of 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one?
The InChIKey is HFFXJYYRMXECFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c13-11-5-10(16(18)19)7-15(12(11)17)6-8-1-3-9(14)4-2-8/h1-5,7H,6H2.
What are the key properties of 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one?
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one has a molecular weight of 327.11 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 75381210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).