4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one

C14H12N2O — CID 123526047

IUPAC4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1c(Cc2ccccc2)cc(C)[nH]c1=O
InChIInChI=1S/C14H12N2O/c1-10-8-12(13(15-2)14(17)16-10)9-11-6-4-3-5-7-11/h3-8H,9H2,1H3,(H,16,17)
InChIKeyAQXHXMDBQGBFNY-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.82
Rot. Bonds2

About 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one

4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one (PubChem CID 123526047) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one
PubChem CID123526047
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1c(Cc2ccccc2)cc(C)[nH]c1=O
InChIInChI=1S/C14H12N2O/c1-10-8-12(13(15-2)14(17)16-10)9-11-6-4-3-5-7-11/h3-8H,9H2,1H3,(H,16,17)
InChIKeyAQXHXMDBQGBFNY-UHFFFAOYSA-N
XLogP2.82
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one?
The IUPAC name of 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one (CID 123526047) is 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one is [C-]#[N+]c1c(Cc2ccccc2)cc(C)[nH]c1=O.
What is the InChIKey of 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one?
The InChIKey is AQXHXMDBQGBFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-10-8-12(13(15-2)14(17)16-10)9-11-6-4-3-5-7-11/h3-8H,9H2,1H3,(H,16,17).
What are the key properties of 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one?
4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one has a molecular weight of 224.26 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 123526047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).