(3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one

C8H10N2O — CID 156556155

IUPAC(3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one
SMILES[H]/N=C/C(=O)C(/C=N/[H])=C/C=C\C
InChIInChI=1S/C8H10N2O/c1-2-3-4-7(5-9)8(11)6-10/h2-6,9-10H,1H3/b3-2-,7-4+,9-5+,10-6+
InChIKeyYMOXOCQNTDUXFR-YMEFIDNKSA-N
MW150.18 g/mol
LogP1.36
Rot. Bonds4

About (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one

(3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one (PubChem CID 156556155) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one
PubChem CID156556155
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one
SMILES[H]/N=C/C(=O)C(/C=N/[H])=C/C=C\C
InChIInChI=1S/C8H10N2O/c1-2-3-4-7(5-9)8(11)6-10/h2-6,9-10H,1H3/b3-2-,7-4+,9-5+,10-6+
InChIKeyYMOXOCQNTDUXFR-YMEFIDNKSA-N
XLogP1.36
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2Z,4Z)-2-(1-methoxyethenyl)hexa-2,4-dien-1-imine
CID 134286835
3-ethenylhepta-3,5-diene-1,2-diimine
CID 123395606
(2Z,4Z)-2-ethenylhexa-2,4-dien-1-imine
CID 156799789
4-methanimidoylhex-4-en-3-one
CID 155692065
N'-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-N-methylpropanediamide
CID 89467841
(2Z)-2,3-di(ethylidene)hex-4-en-1-imine
CID 123621757
(3Z,5Z)-2-ethylidenehepta-3,5-dien-1-imine
CID 173488054
2-ethylidene-3-methylpent-3-en-1-imine
CID 123743137
(3Z,5Z)-3-diazenylhepta-3,5-dien-2-one
CID 122436508
(E)-2-prop-1-en-2-ylbut-2-en-1-imine
CID 90933098
2-chlorohexa-2,4-dienoic acid
CID 54548904
(2Z,4E)-2-chlorohexa-2,4-dienoic acid
CID 14647350

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one (CID 156556155) is (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one is [H]/N=C/C(=O)C(/C=N/[H])=C/C=C\C.
What is the InChIKey of (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one?
The InChIKey is YMOXOCQNTDUXFR-YMEFIDNKSA-N. The full InChI is InChI=1S/C8H10N2O/c1-2-3-4-7(5-9)8(11)6-10/h2-6,9-10H,1H3/b3-2-,7-4+,9-5+,10-6+.
What are the key properties of (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one?
(3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one has a molecular weight of 150.18 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one is sourced from PubChem (CID 156556155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).