(Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one

C8H11NO — CID 156799750

IUPAC(Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one
SMILES[H]/N=C/C(=C\C)C(=C)C(C)=O
InChIInChI=1S/C8H11NO/c1-4-8(5-9)6(2)7(3)10/h4-5,9H,2H2,1,3H3/b8-4+,9-5+
InChIKeyYNEKMZIFLJBIHK-KBXRYBNXSA-N
MW137.18 g/mol
LogP1.73
Rot. Bonds3

About (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one

(Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one (PubChem CID 156799750) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one.

Molecular Properties

Compound Name(Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one
PubChem CID156799750
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one
SMILES[H]/N=C/C(=C\C)C(=C)C(C)=O
InChIInChI=1S/C8H11NO/c1-4-8(5-9)6(2)7(3)10/h4-5,9H,2H2,1,3H3/b8-4+,9-5+
InChIKeyYNEKMZIFLJBIHK-KBXRYBNXSA-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 (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one?
The IUPAC name of (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one (CID 156799750) is (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one.
What is the SMILES notation for (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one?
The canonical SMILES for (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one is [H]/N=C/C(=C\C)C(=C)C(C)=O.
What is the InChIKey of (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one?
The InChIKey is YNEKMZIFLJBIHK-KBXRYBNXSA-N. The full InChI is InChI=1S/C8H11NO/c1-4-8(5-9)6(2)7(3)10/h4-5,9H,2H2,1,3H3/b8-4+,9-5+.
What are the key properties of (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one?
(Z)-4-methanimidoyl-3-methylidenehex-4-en-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 (Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one is sourced from PubChem (CID 156799750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).