[4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate

C16H9N3O2 — CID 2312290

IUPAC[4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)c2ccccn2)cc1
InChIInChI=1S/C16H9N3O2/c17-10-13(11-18)9-12-4-6-14(7-5-12)21-16(20)15-3-1-2-8-19-15/h1-9H
InChIKeyURTVGXXQRPEDBB-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.73
Rot. Bonds3

About [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate

[4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate (PubChem CID 2312290) has the molecular formula C16H9N3O2 and a molecular weight of 275.27 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate
PubChem CID2312290
Molecular FormulaC16H9N3O2
Molecular Weight275.27 g/mol
Exact Mass275.07
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)c2ccccn2)cc1
InChIInChI=1S/C16H9N3O2/c17-10-13(11-18)9-12-4-6-14(7-5-12)21-16(20)15-3-1-2-8-19-15/h1-9H
InChIKeyURTVGXXQRPEDBB-UHFFFAOYSA-N
XLogP2.73
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2,2-dicyanoethenyl)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

Related Compounds

5-(4-((Phenethylamino)methyl)phenoxy)picolinamide
CID 44434951
4-Methylphenyl pyridine-3-carboxylate
CID 735961
(2E)-3-(4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one
CID 6035979
5H-Pyrido(3,2-a)phenoxazin-5-one
CID 10106046
(4-Methoxyphenyl)-2-pyridinylmethanone
CID 80559
5-(Benzyloxy)pyridine-2-carboxylic acid
CID 18379352
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
CID 2312658
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2112149
4-(3-Oxo-1-buten-1-yl)phenyl nicotinate
CID 2132338
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2363580
2-(4-methylphenoxy)-N-[2-(2-pyridylcarbonylamino)ethyl]acetamide
CID 2990967
3,4-Dimethylbenzoic acid (6-methyl-3-pyridinyl) ester
CID 3242485

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate (CID 2312290) is [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate is N#CC(C#N)=Cc1ccc(OC(=O)c2ccccn2)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate?
The InChIKey is URTVGXXQRPEDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2/c17-10-13(11-18)9-12-4-6-14(7-5-12)21-16(20)15-3-1-2-8-19-15/h1-9H.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate?
[4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate has a molecular weight of 275.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] pyridine-2-carboxylate is sourced from PubChem (CID 2312290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).