3-(3-formyl-4-pyridinyl)benzonitrile

C13H8N2O — CID 59205208

IUPAC3-(3-formyl-4-pyridinyl)benzonitrile
SMILESN#Cc1cccc(-c2ccncc2C=O)c1
InChIInChI=1S/C13H8N2O/c14-7-10-2-1-3-11(6-10)13-4-5-15-8-12(13)9-16/h1-6,8-9H
InChIKeyYPPRNXPDTLYNBC-UHFFFAOYSA-N
MW208.22 g/mol
LogP2.43
Rot. Bonds2

About 3-(3-formyl-4-pyridinyl)benzonitrile

3-(3-formyl-4-pyridinyl)benzonitrile (PubChem CID 59205208) has the molecular formula C13H8N2O and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-(3-formyl-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-(3-formyl-4-pyridinyl)benzonitrile
PubChem CID59205208
Molecular FormulaC13H8N2O
Molecular Weight208.22 g/mol
Exact Mass208.06
IUPAC Name3-(3-formyl-4-pyridinyl)benzonitrile
SMILESN#Cc1cccc(-c2ccncc2C=O)c1
InChIInChI=1S/C13H8N2O/c14-7-10-2-1-3-11(6-10)13-4-5-15-8-12(13)9-16/h1-6,8-9H
InChIKeyYPPRNXPDTLYNBC-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 3-(3-formyl-4-pyridinyl)benzonitrile?
The IUPAC name of 3-(3-formyl-4-pyridinyl)benzonitrile (CID 59205208) is 3-(3-formyl-4-pyridinyl)benzonitrile.
What is the SMILES notation for 3-(3-formyl-4-pyridinyl)benzonitrile?
The canonical SMILES for 3-(3-formyl-4-pyridinyl)benzonitrile is N#Cc1cccc(-c2ccncc2C=O)c1.
What is the InChIKey of 3-(3-formyl-4-pyridinyl)benzonitrile?
The InChIKey is YPPRNXPDTLYNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O/c14-7-10-2-1-3-11(6-10)13-4-5-15-8-12(13)9-16/h1-6,8-9H.
What are the key properties of 3-(3-formyl-4-pyridinyl)benzonitrile?
3-(3-formyl-4-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 3-(3-formyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 59205208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).