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

C12H8ClFN2O3 — CID 711978

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H8ClFN2O3/c13-10-6-9(14)4-3-8(10)7-15-5-1-2-11(12(15)17)16(18)19/h1-6H,7H2
InChIKeyORUKHAFXEIXKJU-UHFFFAOYSA-N
MW282.66 g/mol
LogP2.60
Rot. Bonds3

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

1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one (PubChem CID 711978) has the molecular formula C12H8ClFN2O3 and a molecular weight of 282.66 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one
PubChem CID711978
Molecular FormulaC12H8ClFN2O3
Molecular Weight282.66 g/mol
Exact Mass282.02
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H8ClFN2O3/c13-10-6-9(14)4-3-8(10)7-15-5-1-2-11(12(15)17)16(18)19/h1-6H,7H2
InChIKeyORUKHAFXEIXKJU-UHFFFAOYSA-N
XLogP2.60
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 52.60
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-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one (CID 711978) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cccn1Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one?
The InChIKey is ORUKHAFXEIXKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O3/c13-10-6-9(14)4-3-8(10)7-15-5-1-2-11(12(15)17)16(18)19/h1-6H,7H2.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one?
1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one has a molecular weight of 282.66 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 711978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).