4-(4-formyl-2-pyridinyl)benzonitrile

C13H8N2O — CID 138722848

IUPAC4-(4-formyl-2-pyridinyl)benzonitrile
SMILESN#Cc1ccc(-c2cc(C=O)ccn2)cc1
InChIInChI=1S/C13H8N2O/c14-8-10-1-3-12(4-2-10)13-7-11(9-16)5-6-15-13/h1-7,9H
InChIKeyDBCSNXUBWAFWMF-UHFFFAOYSA-N
MW208.22 g/mol
LogP2.43
Rot. Bonds2

About 4-(4-formyl-2-pyridinyl)benzonitrile

4-(4-formyl-2-pyridinyl)benzonitrile (PubChem CID 138722848) has the molecular formula C13H8N2O and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-(4-formyl-2-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4-(4-formyl-2-pyridinyl)benzonitrile
PubChem CID138722848
Molecular FormulaC13H8N2O
Molecular Weight208.22 g/mol
Exact Mass208.06
IUPAC Name4-(4-formyl-2-pyridinyl)benzonitrile
SMILESN#Cc1ccc(-c2cc(C=O)ccn2)cc1
InChIInChI=1S/C13H8N2O/c14-8-10-1-3-12(4-2-10)13-7-11(9-16)5-6-15-13/h1-7,9H
InChIKeyDBCSNXUBWAFWMF-UHFFFAOYSA-N
XLogP2.43
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
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-(4-formyl-2-pyridinyl)benzonitrile?
The IUPAC name of 4-(4-formyl-2-pyridinyl)benzonitrile (CID 138722848) is 4-(4-formyl-2-pyridinyl)benzonitrile.
What is the SMILES notation for 4-(4-formyl-2-pyridinyl)benzonitrile?
The canonical SMILES for 4-(4-formyl-2-pyridinyl)benzonitrile is N#Cc1ccc(-c2cc(C=O)ccn2)cc1.
What is the InChIKey of 4-(4-formyl-2-pyridinyl)benzonitrile?
The InChIKey is DBCSNXUBWAFWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O/c14-8-10-1-3-12(4-2-10)13-7-11(9-16)5-6-15-13/h1-7,9H.
What are the key properties of 4-(4-formyl-2-pyridinyl)benzonitrile?
4-(4-formyl-2-pyridinyl)benzonitrile has a molecular weight of 208.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 138722848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).