4-[(3-formyl-4-pyridinyl)methyl]benzonitrile

C14H10N2O — CID 12017383

IUPAC4-[(3-formyl-4-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ccncc2C=O)cc1
InChIInChI=1S/C14H10N2O/c15-8-12-3-1-11(2-4-12)7-13-5-6-16-9-14(13)10-17/h1-6,9-10H,7H2
InChIKeyROFOPYLFTSSEDT-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.36
Rot. Bonds3

About 4-[(3-formyl-4-pyridinyl)methyl]benzonitrile

4-[(3-formyl-4-pyridinyl)methyl]benzonitrile (PubChem CID 12017383) has the molecular formula C14H10N2O and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-[(3-formyl-4-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-formyl-4-pyridinyl)methyl]benzonitrile
PubChem CID12017383
Molecular FormulaC14H10N2O
Molecular Weight222.25 g/mol
Exact Mass222.08
IUPAC Name4-[(3-formyl-4-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ccncc2C=O)cc1
InChIInChI=1S/C14H10N2O/c15-8-12-3-1-11(2-4-12)7-13-5-6-16-9-14(13)10-17/h1-6,9-10H,7H2
InChIKeyROFOPYLFTSSEDT-UHFFFAOYSA-N
XLogP2.36
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.36
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-[(3-formyl-4-pyridinyl)methyl]benzonitrile?
The IUPAC name of 4-[(3-formyl-4-pyridinyl)methyl]benzonitrile (CID 12017383) is 4-[(3-formyl-4-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-formyl-4-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-formyl-4-pyridinyl)methyl]benzonitrile is N#Cc1ccc(Cc2ccncc2C=O)cc1.
What is the InChIKey of 4-[(3-formyl-4-pyridinyl)methyl]benzonitrile?
The InChIKey is ROFOPYLFTSSEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O/c15-8-12-3-1-11(2-4-12)7-13-5-6-16-9-14(13)10-17/h1-6,9-10H,7H2.
What are the key properties of 4-[(3-formyl-4-pyridinyl)methyl]benzonitrile?
4-[(3-formyl-4-pyridinyl)methyl]benzonitrile has a molecular weight of 222.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-formyl-4-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 12017383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).