3-(6-formyl-2-pyridinyl)prop-2-enenitrile

C9H6N2O — CID 169483263

IUPAC3-(6-formyl-2-pyridinyl)prop-2-enenitrile
SMILESN#CC=Cc1cccc(C=O)n1
InChIInChI=1S/C9H6N2O/c10-6-2-5-8-3-1-4-9(7-12)11-8/h1-5,7H
InChIKeyHBIWKACYRUEQFB-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.43
Rot. Bonds2

About 3-(6-formyl-2-pyridinyl)prop-2-enenitrile

3-(6-formyl-2-pyridinyl)prop-2-enenitrile (PubChem CID 169483263) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 3-(6-formyl-2-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(6-formyl-2-pyridinyl)prop-2-enenitrile
PubChem CID169483263
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name3-(6-formyl-2-pyridinyl)prop-2-enenitrile
SMILESN#CC=Cc1cccc(C=O)n1
InChIInChI=1S/C9H6N2O/c10-6-2-5-8-3-1-4-9(7-12)11-8/h1-5,7H
InChIKeyHBIWKACYRUEQFB-UHFFFAOYSA-N
XLogP1.43
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-formyl-2-pyridinyl)prop-2-enenitrile?
The IUPAC name of 3-(6-formyl-2-pyridinyl)prop-2-enenitrile (CID 169483263) is 3-(6-formyl-2-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 3-(6-formyl-2-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 3-(6-formyl-2-pyridinyl)prop-2-enenitrile is N#CC=Cc1cccc(C=O)n1.
What is the InChIKey of 3-(6-formyl-2-pyridinyl)prop-2-enenitrile?
The InChIKey is HBIWKACYRUEQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-6-2-5-8-3-1-4-9(7-12)11-8/h1-5,7H.
What are the key properties of 3-(6-formyl-2-pyridinyl)prop-2-enenitrile?
3-(6-formyl-2-pyridinyl)prop-2-enenitrile has a molecular weight of 158.16 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-formyl-2-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 169483263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).