[4-(cyanomethyl)phenyl] pyridine-4-carboxylate

C14H10N2O2 — CID 2727125

IUPAC[4-(cyanomethyl)phenyl] pyridine-4-carboxylate
SMILESN#CCc1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C14H10N2O2/c15-8-5-11-1-3-13(4-2-11)18-14(17)12-6-9-16-10-7-12/h1-4,6-7,9-10H,5H2
InChIKeyJGLJNUVOTSCXBD-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.37
Rot. Bonds3

About [4-(cyanomethyl)phenyl] pyridine-4-carboxylate

[4-(cyanomethyl)phenyl] pyridine-4-carboxylate (PubChem CID 2727125) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] pyridine-4-carboxylate
PubChem CID2727125
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name[4-(cyanomethyl)phenyl] pyridine-4-carboxylate
SMILESN#CCc1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C14H10N2O2/c15-8-5-11-1-3-13(4-2-11)18-14(17)12-6-9-16-10-7-12/h1-4,6-7,9-10H,5H2
InChIKeyJGLJNUVOTSCXBD-UHFFFAOYSA-N
XLogP2.37
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-(cyanomethyl)phenyl] pyridine-4-carboxylate (CID 2727125) is [4-(cyanomethyl)phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-(cyanomethyl)phenyl] pyridine-4-carboxylate is N#CCc1ccc(OC(=O)c2ccncc2)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] pyridine-4-carboxylate?
The InChIKey is JGLJNUVOTSCXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c15-8-5-11-1-3-13(4-2-11)18-14(17)12-6-9-16-10-7-12/h1-4,6-7,9-10H,5H2.
What are the key properties of [4-(cyanomethyl)phenyl] pyridine-4-carboxylate?
[4-(cyanomethyl)phenyl] pyridine-4-carboxylate has a molecular weight of 238.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 2727125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).