3-ethenyl-5-iminopent-3-en-2-one

C7H9NO — CID 91370659

IUPAC3-ethenyl-5-iminopent-3-en-2-one
SMILES[H]/N=C/C=C(C=C)C(C)=O
InChIInChI=1S/C7H9NO/c1-3-7(4-5-8)6(2)9/h3-5,8H,1H2,2H3/b7-4?,8-5+
InChIKeyOKTZFEZCHUSUAL-SNRNYVCESA-N
MW123.15 g/mol
LogP1.34
Rot. Bonds3

About 3-ethenyl-5-iminopent-3-en-2-one

3-ethenyl-5-iminopent-3-en-2-one (PubChem CID 91370659) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3-ethenyl-5-iminopent-3-en-2-one.

Molecular Properties

Compound Name3-ethenyl-5-iminopent-3-en-2-one
PubChem CID91370659
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3-ethenyl-5-iminopent-3-en-2-one
SMILES[H]/N=C/C=C(C=C)C(C)=O
InChIInChI=1S/C7H9NO/c1-3-7(4-5-8)6(2)9/h3-5,8H,1H2,2H3/b7-4?,8-5+
InChIKeyOKTZFEZCHUSUAL-SNRNYVCESA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z,2E)-2-(2-iminoethylidene)pent-3-enoyl fluoride
CID 142006424
2-Methanimidoylcyclohexa-2,4-dien-1-one
CID 20454087
(Z)-3-methylidene-6-methyliminohex-4-en-2-one
CID 88267081
(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one
CID 89171237
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
(E)-5-imino-3-methylpent-3-en-2-one
CID 90907601
1-[2-(2-Methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
CID 91414705
(Z,2E)-2-(2-iminoethylidene)pent-3-enamide
CID 118220420
(3E,5Z)-7-imino-5-methylhepta-3,5-dien-2-one
CID 118396571
(3E,5Z)-3-methanimidoylhepta-3,5-dien-2-one
CID 118491792
(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one
CID 118500797
(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
CID 118964214

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-iminopent-3-en-2-one?
The IUPAC name of 3-ethenyl-5-iminopent-3-en-2-one (CID 91370659) is 3-ethenyl-5-iminopent-3-en-2-one.
What is the SMILES notation for 3-ethenyl-5-iminopent-3-en-2-one?
The canonical SMILES for 3-ethenyl-5-iminopent-3-en-2-one is [H]/N=C/C=C(C=C)C(C)=O.
What is the InChIKey of 3-ethenyl-5-iminopent-3-en-2-one?
The InChIKey is OKTZFEZCHUSUAL-SNRNYVCESA-N. The full InChI is InChI=1S/C7H9NO/c1-3-7(4-5-8)6(2)9/h3-5,8H,1H2,2H3/b7-4?,8-5+.
What are the key properties of 3-ethenyl-5-iminopent-3-en-2-one?
3-ethenyl-5-iminopent-3-en-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 3-ethenyl-5-iminopent-3-en-2-one is sourced from PubChem (CID 91370659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).