methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate

C16H15NO3 — CID 141211992

IUPACmethyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate
SMILESCOC(=O)C1=CC=CN(C(C)c2ccccc2)C1=C=O
InChIInChI=1S/C16H15NO3/c1-12(13-7-4-3-5-8-13)17-10-6-9-14(15(17)11-18)16(19)20-2/h3-10,12H,1-2H3
InChIKeyGXYCVXQPSOBNLS-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate

methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate (PubChem CID 141211992) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate
PubChem CID141211992
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namemethyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate
SMILESCOC(=O)C1=CC=CN(C(C)c2ccccc2)C1=C=O
InChIInChI=1S/C16H15NO3/c1-12(13-7-4-3-5-8-13)17-10-6-9-14(15(17)11-18)16(19)20-2/h3-10,12H,1-2H3
InChIKeyGXYCVXQPSOBNLS-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate (CID 141211992) is methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate is COC(=O)C1=CC=CN(C(C)c2ccccc2)C1=C=O.
What is the InChIKey of methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate?
The InChIKey is GXYCVXQPSOBNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-12(13-7-4-3-5-8-13)17-10-6-9-14(15(17)11-18)16(19)20-2/h3-10,12H,1-2H3.
What are the key properties of methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate?
methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 141211992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).