[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate

C17H12N2O4 — CID 2312307

IUPAC[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
InChIInChI=1S/C17H12N2O4/c1-22-16(20)13(11-18)10-12-5-7-14(8-6-12)23-17(21)15-4-2-3-9-19-15/h2-10H,1H3/b13-10+
InChIKeyINJPSDSANLQOJT-JLHYYAGUSA-N
MW308.29 g/mol
LogP2.38
Rot. Bonds4

About [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate

[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate (PubChem CID 2312307) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
PubChem CID2312307
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
InChIInChI=1S/C17H12N2O4/c1-22-16(20)13(11-18)10-12-5-7-14(8-6-12)23-17(21)15-4-2-3-9-19-15/h2-10H,1H3/b13-10+
InChIKeyINJPSDSANLQOJT-JLHYYAGUSA-N
XLogP2.38
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate (CID 2312307) is [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate is COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
The InChIKey is INJPSDSANLQOJT-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-22-16(20)13(11-18)10-12-5-7-14(8-6-12)23-17(21)15-4-2-3-9-19-15/h2-10H,1H3/b13-10+.
What are the key properties of [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate is sourced from PubChem (CID 2312307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).