1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one

C13H8ClFN2O — CID 58158535

IUPAC1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one
SMILES[C-]#[N+]c1ccc(C)n(-c2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C13H8ClFN2O/c1-8-3-5-11(16-2)13(18)17(8)12-6-4-9(15)7-10(12)14/h3-7H,1H3
InChIKeyMQSSKMLXOHFCJQ-UHFFFAOYSA-N
MW262.67 g/mol
LogP3.49
Rot. Bonds1

About 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one

1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one (PubChem CID 58158535) has the molecular formula C13H8ClFN2O and a molecular weight of 262.67 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one
PubChem CID58158535
Molecular FormulaC13H8ClFN2O
Molecular Weight262.67 g/mol
Exact Mass262.03
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one
SMILES[C-]#[N+]c1ccc(C)n(-c2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C13H8ClFN2O/c1-8-3-5-11(16-2)13(18)17(8)12-6-4-9(15)7-10(12)14/h3-7H,1H3
InChIKeyMQSSKMLXOHFCJQ-UHFFFAOYSA-N
XLogP3.49
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one (CID 58158535) is 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one is [C-]#[N+]c1ccc(C)n(-c2ccc(F)cc2Cl)c1=O.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one?
The InChIKey is MQSSKMLXOHFCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O/c1-8-3-5-11(16-2)13(18)17(8)12-6-4-9(15)7-10(12)14/h3-7H,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one?
1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one has a molecular weight of 262.67 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-isocyano-6-methylpyridin-2-one is sourced from PubChem (CID 58158535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).