(3Z)-5-iminohepta-3,6-dien-2-one

C7H9NO — CID 88982078

IUPAC(3Z)-5-iminohepta-3,6-dien-2-one
SMILES[H]/N=C(C=C)/C=C\C(C)=O
InChIInChI=1S/C7H9NO/c1-3-7(8)5-4-6(2)9/h3-5,8H,1H2,2H3/b5-4-,8-7+
InChIKeyWBAOMWRHORLVBY-KXKKYDSASA-N
MW123.15 g/mol
LogP1.34
Rot. Bonds3

About (3Z)-5-iminohepta-3,6-dien-2-one

(3Z)-5-iminohepta-3,6-dien-2-one (PubChem CID 88982078) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (3Z)-5-iminohepta-3,6-dien-2-one.

Molecular Properties

Compound Name(3Z)-5-iminohepta-3,6-dien-2-one
PubChem CID88982078
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(3Z)-5-iminohepta-3,6-dien-2-one
SMILES[H]/N=C(C=C)/C=C\C(C)=O
InChIInChI=1S/C7H9NO/c1-3-7(8)5-4-6(2)9/h3-5,8H,1H2,2H3/b5-4-,8-7+
InChIKeyWBAOMWRHORLVBY-KXKKYDSASA-N
XLogP1.34
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-iminohepta-3,6-dien-2-one?
The IUPAC name of (3Z)-5-iminohepta-3,6-dien-2-one (CID 88982078) is (3Z)-5-iminohepta-3,6-dien-2-one.
What is the SMILES notation for (3Z)-5-iminohepta-3,6-dien-2-one?
The canonical SMILES for (3Z)-5-iminohepta-3,6-dien-2-one is [H]/N=C(C=C)/C=C\C(C)=O.
What is the InChIKey of (3Z)-5-iminohepta-3,6-dien-2-one?
The InChIKey is WBAOMWRHORLVBY-KXKKYDSASA-N. The full InChI is InChI=1S/C7H9NO/c1-3-7(8)5-4-6(2)9/h3-5,8H,1H2,2H3/b5-4-,8-7+.
What are the key properties of (3Z)-5-iminohepta-3,6-dien-2-one?
(3Z)-5-iminohepta-3,6-dien-2-one has a molecular weight of 123.15 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-iminohepta-3,6-dien-2-one is sourced from PubChem (CID 88982078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).