(Z)-3-methylidene-6-methyliminohept-4-en-2-one

C9H13NO — CID 91407273

IUPAC(Z)-3-methylidene-6-methyliminohept-4-en-2-one
SMILESC=C(/C=C\C(C)=N\C)C(C)=O
InChIInChI=1S/C9H13NO/c1-7(9(3)11)5-6-8(2)10-4/h5-6H,1H2,2-4H3/b6-5-,10-8+
InChIKeyWLKGQXQFWZRZBD-UGXDAERVSA-N
MW151.21 g/mol
LogP1.78
Rot. Bonds3

About (Z)-3-methylidene-6-methyliminohept-4-en-2-one

(Z)-3-methylidene-6-methyliminohept-4-en-2-one (PubChem CID 91407273) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (Z)-3-methylidene-6-methyliminohept-4-en-2-one.

Molecular Properties

Compound Name(Z)-3-methylidene-6-methyliminohept-4-en-2-one
PubChem CID91407273
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(Z)-3-methylidene-6-methyliminohept-4-en-2-one
SMILESC=C(/C=C\C(C)=N\C)C(C)=O
InChIInChI=1S/C9H13NO/c1-7(9(3)11)5-6-8(2)10-4/h5-6H,1H2,2-4H3/b6-5-,10-8+
InChIKeyWLKGQXQFWZRZBD-UGXDAERVSA-N
XLogP1.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
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

(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
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2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
1-(3-buta-1,3-dienyl-2H-pyrrol-5-yl)ethanone;yttrium
CID 57571666
2,6-Dimethyl-4-methyliminocyclohexa-2,5-dien-1-one;yttrium
CID 58194049
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
6-Methyliminocyclohexa-2,4-dien-1-one
CID 85574243
(Z)-3-methylidene-6-methyliminohex-4-en-2-one
CID 88267081
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one
CID 118479685
(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
CID 118964214
(E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one
CID 123163732
(Z)-3-methyl-6-methyliminohept-4-en-2-one
CID 123343354

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methylidene-6-methyliminohept-4-en-2-one?
The IUPAC name of (Z)-3-methylidene-6-methyliminohept-4-en-2-one (CID 91407273) is (Z)-3-methylidene-6-methyliminohept-4-en-2-one.
What is the SMILES notation for (Z)-3-methylidene-6-methyliminohept-4-en-2-one?
The canonical SMILES for (Z)-3-methylidene-6-methyliminohept-4-en-2-one is C=C(/C=C\C(C)=N\C)C(C)=O.
What is the InChIKey of (Z)-3-methylidene-6-methyliminohept-4-en-2-one?
The InChIKey is WLKGQXQFWZRZBD-UGXDAERVSA-N. The full InChI is InChI=1S/C9H13NO/c1-7(9(3)11)5-6-8(2)10-4/h5-6H,1H2,2-4H3/b6-5-,10-8+.
What are the key properties of (Z)-3-methylidene-6-methyliminohept-4-en-2-one?
(Z)-3-methylidene-6-methyliminohept-4-en-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methylidene-6-methyliminohept-4-en-2-one is sourced from PubChem (CID 91407273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).