(1Z)-1-hydroxyimino-4-methylpent-3-en-2-one

C6H9NO2 — CID 6447327

IUPAC(1Z)-1-hydroxyimino-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)/C=N\O
InChIInChI=1S/C6H9NO2/c1-5(2)3-6(8)4-7-9/h3-4,9H,1-2H3/b7-4-
InChIKeyUQZHLUDSRNZEQT-DAXSKMNVSA-N
MW127.14 g/mol
LogP0.98
Rot. Bonds2

About (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one

(1Z)-1-hydroxyimino-4-methylpent-3-en-2-one (PubChem CID 6447327) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name(1Z)-1-hydroxyimino-4-methylpent-3-en-2-one
PubChem CID6447327
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(1Z)-1-hydroxyimino-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)/C=N\O
InChIInChI=1S/C6H9NO2/c1-5(2)3-6(8)4-7-9/h3-4,9H,1-2H3/b7-4-
InChIKeyUQZHLUDSRNZEQT-DAXSKMNVSA-N
XLogP0.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.98
H-Bond Donors ≤ 51
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one?
The IUPAC name of (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one (CID 6447327) is (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one.
What is the SMILES notation for (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one?
The canonical SMILES for (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one is CC(C)=CC(=O)/C=N\O.
What is the InChIKey of (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one?
The InChIKey is UQZHLUDSRNZEQT-DAXSKMNVSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(2)3-6(8)4-7-9/h3-4,9H,1-2H3/b7-4-.
What are the key properties of (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one?
(1Z)-1-hydroxyimino-4-methylpent-3-en-2-one has a molecular weight of 127.14 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-hydroxyimino-4-methylpent-3-en-2-one is sourced from PubChem (CID 6447327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).