4-formylpent-4-enenitrile

C6H7NO — CID 11083851

IUPAC4-formylpent-4-enenitrile
SMILESC=C(C=O)CCC#N
InChIInChI=1S/C6H7NO/c1-6(5-8)3-2-4-7/h5H,1-3H2
InChIKeyIXMBFEQRFXTDBR-UHFFFAOYSA-N
MW109.13 g/mol
LogP1.05
Rot. Bonds3

About 4-formylpent-4-enenitrile

4-formylpent-4-enenitrile (PubChem CID 11083851) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 4-formylpent-4-enenitrile.

Molecular Properties

Compound Name4-formylpent-4-enenitrile
PubChem CID11083851
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name4-formylpent-4-enenitrile
SMILESC=C(C=O)CCC#N
InChIInChI=1S/C6H7NO/c1-6(5-8)3-2-4-7/h5H,1-3H2
InChIKeyIXMBFEQRFXTDBR-UHFFFAOYSA-N
XLogP1.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 51.05
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 4-formylpent-4-enenitrile?
The IUPAC name of 4-formylpent-4-enenitrile (CID 11083851) is 4-formylpent-4-enenitrile.
What is the SMILES notation for 4-formylpent-4-enenitrile?
The canonical SMILES for 4-formylpent-4-enenitrile is C=C(C=O)CCC#N.
What is the InChIKey of 4-formylpent-4-enenitrile?
The InChIKey is IXMBFEQRFXTDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-6(5-8)3-2-4-7/h5H,1-3H2.
What are the key properties of 4-formylpent-4-enenitrile?
4-formylpent-4-enenitrile has a molecular weight of 109.13 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylpent-4-enenitrile is sourced from PubChem (CID 11083851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).