ethane;2-ethenyliminobut-3-enal

C8H13NO — CID 166170950

IUPACethane;2-ethenyliminobut-3-enal
SMILESC=C/N=C(\C=C)C=O.CC
InChIInChI=1S/C6H7NO.C2H6/c1-3-6(5-8)7-4-2;1-2/h3-5H,1-2H2;1-2H3/b7-6+;
InChIKeyQFBILYRKSXAADT-UHDJGPCESA-N
MW139.20 g/mol
LogP1.98
Rot. Bonds3

About ethane;2-ethenyliminobut-3-enal

ethane;2-ethenyliminobut-3-enal (PubChem CID 166170950) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is ethane;2-ethenyliminobut-3-enal.

Molecular Properties

Compound Nameethane;2-ethenyliminobut-3-enal
PubChem CID166170950
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Nameethane;2-ethenyliminobut-3-enal
SMILESC=C/N=C(\C=C)C=O.CC
InChIInChI=1S/C6H7NO.C2H6/c1-3-6(5-8)7-4-2;1-2/h3-5H,1-2H2;1-2H3/b7-6+;
InChIKeyQFBILYRKSXAADT-UHDJGPCESA-N
XLogP1.98
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.98
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 ethane;2-ethenyliminobut-3-enal?
The IUPAC name of ethane;2-ethenyliminobut-3-enal (CID 166170950) is ethane;2-ethenyliminobut-3-enal.
What is the SMILES notation for ethane;2-ethenyliminobut-3-enal?
The canonical SMILES for ethane;2-ethenyliminobut-3-enal is C=C/N=C(\C=C)C=O.CC.
What is the InChIKey of ethane;2-ethenyliminobut-3-enal?
The InChIKey is QFBILYRKSXAADT-UHDJGPCESA-N. The full InChI is InChI=1S/C6H7NO.C2H6/c1-3-6(5-8)7-4-2;1-2/h3-5H,1-2H2;1-2H3/b7-6+;.
What are the key properties of ethane;2-ethenyliminobut-3-enal?
ethane;2-ethenyliminobut-3-enal has a molecular weight of 139.20 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyliminobut-3-enal is sourced from PubChem (CID 166170950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).