4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile

C13H10N2O — CID 147407266

IUPAC4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile
SMILESN#Cc1ccc(C2=CNC(C=O)C=C2)cc1
InChIInChI=1S/C13H10N2O/c14-7-10-1-3-11(4-2-10)12-5-6-13(9-16)15-8-12/h1-6,8-9,13,15H
InChIKeyDPXHMYCIZKUAJC-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.63
Rot. Bonds2

About 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile

4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile (PubChem CID 147407266) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile
PubChem CID147407266
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile
SMILESN#Cc1ccc(C2=CNC(C=O)C=C2)cc1
InChIInChI=1S/C13H10N2O/c14-7-10-1-3-11(4-2-10)12-5-6-13(9-16)15-8-12/h1-6,8-9,13,15H
InChIKeyDPXHMYCIZKUAJC-UHFFFAOYSA-N
XLogP1.63
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile?
The IUPAC name of 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile (CID 147407266) is 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile.
What is the SMILES notation for 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile?
The canonical SMILES for 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile is N#Cc1ccc(C2=CNC(C=O)C=C2)cc1.
What is the InChIKey of 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile?
The InChIKey is DPXHMYCIZKUAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c14-7-10-1-3-11(4-2-10)12-5-6-13(9-16)15-8-12/h1-6,8-9,13,15H.
What are the key properties of 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile?
4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile has a molecular weight of 210.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-1,2-dihydropyridin-5-yl)benzonitrile is sourced from PubChem (CID 147407266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).