1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one

C15H13FN2O — CID 58158562

IUPAC1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one
SMILES[C-]#[N+]c1ccc(C(C)C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C15H13FN2O/c1-10(2)14-9-8-13(17-3)15(19)18(14)12-6-4-11(16)5-7-12/h4-10H,1-2H3
InChIKeyUOPMQDGICHCEKQ-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.65
Rot. Bonds2

About 1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one

1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one (PubChem CID 58158562) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one
PubChem CID58158562
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one
SMILES[C-]#[N+]c1ccc(C(C)C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C15H13FN2O/c1-10(2)14-9-8-13(17-3)15(19)18(14)12-6-4-11(16)5-7-12/h4-10H,1-2H3
InChIKeyUOPMQDGICHCEKQ-UHFFFAOYSA-N
XLogP3.65
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.65
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-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one (CID 58158562) is 1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one is [C-]#[N+]c1ccc(C(C)C)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one?
The InChIKey is UOPMQDGICHCEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10(2)14-9-8-13(17-3)15(19)18(14)12-6-4-11(16)5-7-12/h4-10H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one?
1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one has a molecular weight of 256.28 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-isocyano-6-propan-2-ylpyridin-2-one is sourced from PubChem (CID 58158562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).