methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate

C20H14N2O3 — CID 22319231

IUPACmethyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1
InChIInChI=1S/C20H14N2O3/c1-25-20(24)15-11-18(17-10-6-5-7-14(17)12-21)19(23)22(13-15)16-8-3-2-4-9-16/h2-11,13H,1H3
InChIKeyXSYUDOXRZMNSKB-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.16
Rot. Bonds3

About methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate

methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate (PubChem CID 22319231) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate
PubChem CID22319231
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Namemethyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1
InChIInChI=1S/C20H14N2O3/c1-25-20(24)15-11-18(17-10-6-5-7-14(17)12-21)19(23)22(13-15)16-8-3-2-4-9-16/h2-11,13H,1H3
InChIKeyXSYUDOXRZMNSKB-UHFFFAOYSA-N
XLogP3.16
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate?
The IUPAC name of methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate (CID 22319231) is methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate is COC(=O)c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1.
What is the InChIKey of methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate?
The InChIKey is XSYUDOXRZMNSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c1-25-20(24)15-11-18(17-10-6-5-7-14(17)12-21)19(23)22(13-15)16-8-3-2-4-9-16/h2-11,13H,1H3.
What are the key properties of methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate?
methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate is sourced from PubChem (CID 22319231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).