(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one

C8H11NO — CID 118500797

IUPAC(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one
SMILES[H]/N=C/C=C\C=C(/C)C(C)=O
InChIInChI=1S/C8H11NO/c1-7(8(2)10)5-3-4-6-9/h3-6,9H,1-2H3/b4-3-,7-5+,9-6+
InChIKeyGZABWAMJJWGKAH-SNIIRKHRSA-N
MW137.18 g/mol
LogP1.73
Rot. Bonds3

About (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one

(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one (PubChem CID 118500797) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one
PubChem CID118500797
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one
SMILES[H]/N=C/C=C\C=C(/C)C(C)=O
InChIInChI=1S/C8H11NO/c1-7(8(2)10)5-3-4-6-9/h3-6,9H,1-2H3/b4-3-,7-5+,9-6+
InChIKeyGZABWAMJJWGKAH-SNIIRKHRSA-N
XLogP1.73
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.73
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one (CID 118500797) is (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one is [H]/N=C/C=C\C=C(/C)C(C)=O.
What is the InChIKey of (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one?
The InChIKey is GZABWAMJJWGKAH-SNIIRKHRSA-N. The full InChI is InChI=1S/C8H11NO/c1-7(8(2)10)5-3-4-6-9/h3-6,9H,1-2H3/b4-3-,7-5+,9-6+.
What are the key properties of (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one?
(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one has a molecular weight of 137.18 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one is sourced from PubChem (CID 118500797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).