5-oxopent-3-enenitrile

C5H5NO — CID 57304287

IUPAC5-oxopent-3-enenitrile
SMILESN#CCC=CC=O
InChIInChI=1S/C5H5NO/c6-4-2-1-3-5-7/h1,3,5H,2H2
InChIKeyHXLUGJCPSMZENL-UHFFFAOYSA-N
MW95.10 g/mol
LogP0.66
Rot. Bonds2

About 5-oxopent-3-enenitrile

5-oxopent-3-enenitrile (PubChem CID 57304287) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 5-oxopent-3-enenitrile.

Molecular Properties

Compound Name5-oxopent-3-enenitrile
PubChem CID57304287
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name5-oxopent-3-enenitrile
SMILESN#CCC=CC=O
InChIInChI=1S/C5H5NO/c6-4-2-1-3-5-7/h1,3,5H,2H2
InChIKeyHXLUGJCPSMZENL-UHFFFAOYSA-N
XLogP0.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxopent-3-enenitrile?
The IUPAC name of 5-oxopent-3-enenitrile (CID 57304287) is 5-oxopent-3-enenitrile.
What is the SMILES notation for 5-oxopent-3-enenitrile?
The canonical SMILES for 5-oxopent-3-enenitrile is N#CCC=CC=O.
What is the InChIKey of 5-oxopent-3-enenitrile?
The InChIKey is HXLUGJCPSMZENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c6-4-2-1-3-5-7/h1,3,5H,2H2.
What are the key properties of 5-oxopent-3-enenitrile?
5-oxopent-3-enenitrile has a molecular weight of 95.10 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxopent-3-enenitrile is sourced from PubChem (CID 57304287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).