1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one

C13H8ClF3N2O3 — CID 1486024

IUPAC1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1cccc(Cl)c1
InChIInChI=1S/C13H8ClF3N2O3/c14-10-3-1-2-8(4-10)6-18-7-9(13(15,16)17)5-11(12(18)20)19(21)22/h1-5,7H,6H2
InChIKeyJLGOABXMGVSYDR-UHFFFAOYSA-N
MW332.67 g/mol
LogP3.48
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one

1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one (PubChem CID 1486024) has the molecular formula C13H8ClF3N2O3 and a molecular weight of 332.67 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
PubChem CID1486024
Molecular FormulaC13H8ClF3N2O3
Molecular Weight332.67 g/mol
Exact Mass332.02
IUPAC Name1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1cccc(Cl)c1
InChIInChI=1S/C13H8ClF3N2O3/c14-10-3-1-2-8(4-10)6-18-7-9(13(15,16)17)5-11(12(18)20)19(21)22/h1-5,7H,6H2
InChIKeyJLGOABXMGVSYDR-UHFFFAOYSA-N
XLogP3.48
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 53.48
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-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one (CID 1486024) is 1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one is O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is JLGOABXMGVSYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O3/c14-10-3-1-2-8(4-10)6-18-7-9(13(15,16)17)5-11(12(18)20)19(21)22/h1-5,7H,6H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 332.67 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 1486024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).