2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile

C9H6N2O — CID 169458794

IUPAC2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C=CC=O
InChIInChI=1S/C9H6N2O/c10-7-8-3-1-5-11-9(8)4-2-6-12/h1-6H
InChIKeyVZXGCSLCHBRVFM-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.17
Rot. Bonds2

About 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile

2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile (PubChem CID 169458794) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile
PubChem CID169458794
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C=CC=O
InChIInChI=1S/C9H6N2O/c10-7-8-3-1-5-11-9(8)4-2-6-12/h1-6H
InChIKeyVZXGCSLCHBRVFM-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-2-pyridinyl)prop-2-enal
CID 169458667
2-[(E)-3-oxoprop-1-enyl]benzonitrile
CID 19823346
N-[3-(3-cyano-2-pyridinyl)prop-2-enyl]acetamide
CID 169465094
2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid
CID 169459148
tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate
CID 170490103
2-fluoropyridine-3-carbonitrile
CID 2783254
2-(dichloromethyl)pyridine-3-carbonitrile
CID 86039056
2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile
CID 129188916
2-aminopyridine-3-carbonitrile;ethane
CID 144683018
2-(5-formylthiophen-2-yl)pyridine-3-carbonitrile
CID 83395133
2-(2-formyl-3-pyridinyl)acetonitrile
CID 123918433
3-quinolin-8-ylprop-2-enal
CID 73158990

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile (CID 169458794) is 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile is N#Cc1cccnc1C=CC=O.
What is the InChIKey of 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile?
The InChIKey is VZXGCSLCHBRVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-7-8-3-1-5-11-9(8)4-2-6-12/h1-6H.
What are the key properties of 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile?
2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxoprop-1-enyl)pyridine-3-carbonitrile is sourced from PubChem (CID 169458794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).