methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate

C16H14N2O3 — CID 624596

IUPACmethyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
SMILESCCc1[nH]c(=O)c(C#N)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C16H14N2O3/c1-3-12-14(16(20)21-2)13(10-7-5-4-6-8-10)11(9-17)15(19)18-12/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyXTSPNPQUNVCOMX-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.26
Rot. Bonds3

About methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate

methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate (PubChem CID 624596) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
PubChem CID624596
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namemethyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
SMILESCCc1[nH]c(=O)c(C#N)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C16H14N2O3/c1-3-12-14(16(20)21-2)13(10-7-5-4-6-8-10)11(9-17)15(19)18-12/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyXTSPNPQUNVCOMX-UHFFFAOYSA-N
XLogP2.26
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9993158
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CID 70688817
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CID 70690901
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CID 76320840
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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate (CID 624596) is methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate is CCc1[nH]c(=O)c(C#N)c(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is XTSPNPQUNVCOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-3-12-14(16(20)21-2)13(10-7-5-4-6-8-10)11(9-17)15(19)18-12/h4-8H,3H2,1-2H3,(H,18,19).
What are the key properties of methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 624596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).