2-ethenyliminobut-3-enal

C6H7NO — CID 123258299

IUPAC2-ethenyliminobut-3-enal
SMILESC=C/N=C(\C=C)C=O
InChIInChI=1S/C6H7NO/c1-3-6(5-8)7-4-2/h3-5H,1-2H2/b7-6+
InChIKeyMGOFFXGGBYAWFP-VOTSOKGWSA-N
MW109.13 g/mol
LogP0.96
Rot. Bonds3

About 2-ethenyliminobut-3-enal

2-ethenyliminobut-3-enal (PubChem CID 123258299) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 2-ethenyliminobut-3-enal.

Molecular Properties

Compound Name2-ethenyliminobut-3-enal
PubChem CID123258299
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name2-ethenyliminobut-3-enal
SMILESC=C/N=C(\C=C)C=O
InChIInChI=1S/C6H7NO/c1-3-6(5-8)7-4-2/h3-5H,1-2H2/b7-6+
InChIKeyMGOFFXGGBYAWFP-VOTSOKGWSA-N
XLogP0.96
TPSA29.43 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 ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyliminobut-3-enal?
The IUPAC name of 2-ethenyliminobut-3-enal (CID 123258299) is 2-ethenyliminobut-3-enal.
What is the SMILES notation for 2-ethenyliminobut-3-enal?
The canonical SMILES for 2-ethenyliminobut-3-enal is C=C/N=C(\C=C)C=O.
What is the InChIKey of 2-ethenyliminobut-3-enal?
The InChIKey is MGOFFXGGBYAWFP-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H7NO/c1-3-6(5-8)7-4-2/h3-5H,1-2H2/b7-6+.
What are the key properties of 2-ethenyliminobut-3-enal?
2-ethenyliminobut-3-enal has a molecular weight of 109.13 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyliminobut-3-enal is sourced from PubChem (CID 123258299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).