4-methanimidoylhex-4-en-3-one

C7H11NO — CID 155692065

IUPAC4-methanimidoylhex-4-en-3-one
SMILES[H]/N=C/C(=CC)C(=O)CC
InChIInChI=1S/C7H11NO/c1-3-6(5-8)7(9)4-2/h3,5,8H,4H2,1-2H3/b6-3?,8-5+
InChIKeyAVTNNUDEOSWXNQ-DUMFPOCZSA-N
MW125.17 g/mol
LogP1.56
Rot. Bonds3

About 4-methanimidoylhex-4-en-3-one

4-methanimidoylhex-4-en-3-one (PubChem CID 155692065) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-methanimidoylhex-4-en-3-one.

Molecular Properties

Compound Name4-methanimidoylhex-4-en-3-one
PubChem CID155692065
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name4-methanimidoylhex-4-en-3-one
SMILES[H]/N=C/C(=CC)C(=O)CC
InChIInChI=1S/C7H11NO/c1-3-6(5-8)7(9)4-2/h3,5,8H,4H2,1-2H3/b6-3?,8-5+
InChIKeyAVTNNUDEOSWXNQ-DUMFPOCZSA-N
XLogP1.56
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methanimidoylhex-4-en-3-one?
The IUPAC name of 4-methanimidoylhex-4-en-3-one (CID 155692065) is 4-methanimidoylhex-4-en-3-one.
What is the SMILES notation for 4-methanimidoylhex-4-en-3-one?
The canonical SMILES for 4-methanimidoylhex-4-en-3-one is [H]/N=C/C(=CC)C(=O)CC.
What is the InChIKey of 4-methanimidoylhex-4-en-3-one?
The InChIKey is AVTNNUDEOSWXNQ-DUMFPOCZSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-6(5-8)7(9)4-2/h3,5,8H,4H2,1-2H3/b6-3?,8-5+.
What are the key properties of 4-methanimidoylhex-4-en-3-one?
4-methanimidoylhex-4-en-3-one has a molecular weight of 125.17 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoylhex-4-en-3-one is sourced from PubChem (CID 155692065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).