(4Z)-3-ethenyliminohepta-4,6-dien-2-one

C9H11NO — CID 137469965

IUPAC(4Z)-3-ethenyliminohepta-4,6-dien-2-one
SMILESC=C/C=C\C(=N\C=C)C(C)=O
InChIInChI=1S/C9H11NO/c1-4-6-7-9(8(3)11)10-5-2/h4-7H,1-2H2,3H3/b7-6-,10-9-
InChIKeyAGHLLNIAZULGGO-HZJYTTRNSA-N
MW149.19 g/mol
LogP1.90
Rot. Bonds4

About (4Z)-3-ethenyliminohepta-4,6-dien-2-one

(4Z)-3-ethenyliminohepta-4,6-dien-2-one (PubChem CID 137469965) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (4Z)-3-ethenyliminohepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4Z)-3-ethenyliminohepta-4,6-dien-2-one
PubChem CID137469965
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(4Z)-3-ethenyliminohepta-4,6-dien-2-one
SMILESC=C/C=C\C(=N\C=C)C(C)=O
InChIInChI=1S/C9H11NO/c1-4-6-7-9(8(3)11)10-5-2/h4-7H,1-2H2,3H3/b7-6-,10-9-
InChIKeyAGHLLNIAZULGGO-HZJYTTRNSA-N
XLogP1.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-ethenyliminohepta-4,6-dien-2-one?
The IUPAC name of (4Z)-3-ethenyliminohepta-4,6-dien-2-one (CID 137469965) is (4Z)-3-ethenyliminohepta-4,6-dien-2-one.
What is the SMILES notation for (4Z)-3-ethenyliminohepta-4,6-dien-2-one?
The canonical SMILES for (4Z)-3-ethenyliminohepta-4,6-dien-2-one is C=C/C=C\C(=N\C=C)C(C)=O.
What is the InChIKey of (4Z)-3-ethenyliminohepta-4,6-dien-2-one?
The InChIKey is AGHLLNIAZULGGO-HZJYTTRNSA-N. The full InChI is InChI=1S/C9H11NO/c1-4-6-7-9(8(3)11)10-5-2/h4-7H,1-2H2,3H3/b7-6-,10-9-.
What are the key properties of (4Z)-3-ethenyliminohepta-4,6-dien-2-one?
(4Z)-3-ethenyliminohepta-4,6-dien-2-one has a molecular weight of 149.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-ethenyliminohepta-4,6-dien-2-one is sourced from PubChem (CID 137469965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).