(2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile

C8H7NO — CID 143220248

IUPAC(2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C(=C)C=O
InChIInChI=1S/C8H7NO/c1-3-8(5-9)4-7(2)6-10/h3-4,6H,1-2H2/b8-4+
InChIKeyZPVNXBJHFXCTKV-XBXARRHUSA-N
MW133.15 g/mol
LogP1.38
Rot. Bonds3

About (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile

(2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile (PubChem CID 143220248) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile
PubChem CID143220248
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name(2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C(=C)C=O
InChIInChI=1S/C8H7NO/c1-3-8(5-9)4-7(2)6-10/h3-4,6H,1-2H2/b8-4+
InChIKeyZPVNXBJHFXCTKV-XBXARRHUSA-N
XLogP1.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile (CID 143220248) is (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile is C=C/C(C#N)=C\C(=C)C=O.
What is the InChIKey of (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile?
The InChIKey is ZPVNXBJHFXCTKV-XBXARRHUSA-N. The full InChI is InChI=1S/C8H7NO/c1-3-8(5-9)4-7(2)6-10/h3-4,6H,1-2H2/b8-4+.
What are the key properties of (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile?
(2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile has a molecular weight of 133.15 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile is sourced from PubChem (CID 143220248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).