(Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one

C7H11NO2 — CID 139211424

IUPAC(Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one
SMILES[H]/N=C/C(C(C)=O)=C(/O)CC
InChIInChI=1S/C7H11NO2/c1-3-7(10)6(4-8)5(2)9/h4,8,10H,3H2,1-2H3/b7-6-,8-4+
InChIKeyAUKPVBFQKLQHRM-AKAREZBESA-N
MW141.17 g/mol
LogP1.45
Rot. Bonds3

About (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one

(Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one (PubChem CID 139211424) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one
PubChem CID139211424
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one
SMILES[H]/N=C/C(C(C)=O)=C(/O)CC
InChIInChI=1S/C7H11NO2/c1-3-7(10)6(4-8)5(2)9/h4,8,10H,3H2,1-2H3/b7-6-,8-4+
InChIKeyAUKPVBFQKLQHRM-AKAREZBESA-N
XLogP1.45
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one (CID 139211424) is (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one is [H]/N=C/C(C(C)=O)=C(/O)CC.
What is the InChIKey of (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one?
The InChIKey is AUKPVBFQKLQHRM-AKAREZBESA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-7(10)6(4-8)5(2)9/h4,8,10H,3H2,1-2H3/b7-6-,8-4+.
What are the key properties of (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one?
(Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one has a molecular weight of 141.17 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one is sourced from PubChem (CID 139211424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).