3-(5-formyl-3-pyridinyl)benzonitrile

C13H8N2O — CID 24729804

IUPAC3-(5-formyl-3-pyridinyl)benzonitrile
SMILESN#Cc1cccc(-c2cncc(C=O)c2)c1
InChIInChI=1S/C13H8N2O/c14-6-10-2-1-3-12(4-10)13-5-11(9-16)7-15-8-13/h1-5,7-9H
InChIKeyBOHZZEDUACILBG-UHFFFAOYSA-N
MW208.22 g/mol
LogP2.43
Rot. Bonds2

About 3-(5-formyl-3-pyridinyl)benzonitrile

3-(5-formyl-3-pyridinyl)benzonitrile (PubChem CID 24729804) has the molecular formula C13H8N2O and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-(5-formyl-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-(5-formyl-3-pyridinyl)benzonitrile
PubChem CID24729804
Molecular FormulaC13H8N2O
Molecular Weight208.22 g/mol
Exact Mass208.06
IUPAC Name3-(5-formyl-3-pyridinyl)benzonitrile
SMILESN#Cc1cccc(-c2cncc(C=O)c2)c1
InChIInChI=1S/C13H8N2O/c14-6-10-2-1-3-12(4-10)13-5-11(9-16)7-15-8-13/h1-5,7-9H
InChIKeyBOHZZEDUACILBG-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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Related Compounds

5-formylpyridine-3-carbonitrile
CID 12919806
5-[3-(hydroxymethyl)phenyl]pyridine-3-carbaldehyde
CID 165454351
5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 24729811
3-(3-formyl-4-pyridinyl)benzonitrile
CID 59205208
3-(5-hydroxy-3-pyridinyl)benzaldehyde
CID 53217527
5-(3-chlorophenyl)pyridine-3-carbonitrile
CID 71303498
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
5-(4-aminophenyl)pyridine-3-carbaldehyde
CID 87406036
3-[5-[4,6-bis(5-pyridin-2-yl-3-pyridinyl)-1,3,5-triazin-2-yl]-3-pyridinyl]benzonitrile
CID 71140568
N-[4-(3-cyanophenyl)-2-pyridinyl]formamide
CID 134418130
3-formylbenzonitrile;propanal
CID 174810300
5-[3-[12-[3-(5-cyano-3-pyridinyl)phenyl]tetracen-5-yl]phenyl]pyridine-3-carbonitrile
CID 126542142

Frequently Asked Questions

What is the IUPAC name of 3-(5-formyl-3-pyridinyl)benzonitrile?
The IUPAC name of 3-(5-formyl-3-pyridinyl)benzonitrile (CID 24729804) is 3-(5-formyl-3-pyridinyl)benzonitrile.
What is the SMILES notation for 3-(5-formyl-3-pyridinyl)benzonitrile?
The canonical SMILES for 3-(5-formyl-3-pyridinyl)benzonitrile is N#Cc1cccc(-c2cncc(C=O)c2)c1.
What is the InChIKey of 3-(5-formyl-3-pyridinyl)benzonitrile?
The InChIKey is BOHZZEDUACILBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O/c14-6-10-2-1-3-12(4-10)13-5-11(9-16)7-15-8-13/h1-5,7-9H.
What are the key properties of 3-(5-formyl-3-pyridinyl)benzonitrile?
3-(5-formyl-3-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-(5-formyl-3-pyridinyl)benzonitrile is sourced from PubChem (CID 24729804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).