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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Related Compounds

4-benzyl-3,6-dimethyl-1H-pyridin-2-one
CID 71293406
3-isocyano-4,6-dimethyl-1H-pyridin-2-one
CID 140776702
3-(aminomethyl)-4-benzyl-6-methyl-1H-pyridin-2-one;3-(aminomethyl)-6-benzyl-4-methyl-1H-pyridin-2-one;methane
CID 159817898
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl N-(2-methylpropyl)carbamate
CID 123631145
methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate
CID 70439995
5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 70686743
3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one
CID 126549242
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenylacetamide
CID 71901607
2-benzyl-5-methyl-1H-pyrazol-3-one
CID 2384263
1-benzyl-2,4-diethylbenzene
CID 139691839
5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157250404

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).