(E)-2-ethenyl-4-methyliminobut-2-enal

C7H9NO — CID 139563496

IUPAC(E)-2-ethenyl-4-methyliminobut-2-enal
SMILESC=C/C(C=O)=C\C=N\C
InChIInChI=1S/C7H9NO/c1-3-7(6-9)4-5-8-2/h3-6H,1H2,2H3/b7-4+,8-5+
InChIKeyQGMHMLXMBVVKND-NSLJXJERSA-N
MW123.15 g/mol
LogP1.00
Rot. Bonds3

About (E)-2-ethenyl-4-methyliminobut-2-enal

(E)-2-ethenyl-4-methyliminobut-2-enal (PubChem CID 139563496) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (E)-2-ethenyl-4-methyliminobut-2-enal.

Molecular Properties

Compound Name(E)-2-ethenyl-4-methyliminobut-2-enal
PubChem CID139563496
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(E)-2-ethenyl-4-methyliminobut-2-enal
SMILESC=C/C(C=O)=C\C=N\C
InChIInChI=1S/C7H9NO/c1-3-7(6-9)4-5-8-2/h3-6H,1H2,2H3/b7-4+,8-5+
InChIKeyQGMHMLXMBVVKND-NSLJXJERSA-N
XLogP1.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.00
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'}, {'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 (E)-2-ethenyl-4-methyliminobut-2-enal?
The IUPAC name of (E)-2-ethenyl-4-methyliminobut-2-enal (CID 139563496) is (E)-2-ethenyl-4-methyliminobut-2-enal.
What is the SMILES notation for (E)-2-ethenyl-4-methyliminobut-2-enal?
The canonical SMILES for (E)-2-ethenyl-4-methyliminobut-2-enal is C=C/C(C=O)=C\C=N\C.
What is the InChIKey of (E)-2-ethenyl-4-methyliminobut-2-enal?
The InChIKey is QGMHMLXMBVVKND-NSLJXJERSA-N. The full InChI is InChI=1S/C7H9NO/c1-3-7(6-9)4-5-8-2/h3-6H,1H2,2H3/b7-4+,8-5+.
What are the key properties of (E)-2-ethenyl-4-methyliminobut-2-enal?
(E)-2-ethenyl-4-methyliminobut-2-enal has a molecular weight of 123.15 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-4-methyliminobut-2-enal is sourced from PubChem (CID 139563496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).