1-hydroxyimino-4-methylpent-3-en-2-one

C6H9NO2 — CID 6410581

IUPAC1-hydroxyimino-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)C=NO
InChIInChI=1S/C6H9NO2/c1-5(2)3-6(8)4-7-9/h3-4,9H,1-2H3
InChIKeyUQZHLUDSRNZEQT-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.98
Rot. Bonds2

About 1-hydroxyimino-4-methylpent-3-en-2-one

1-hydroxyimino-4-methylpent-3-en-2-one (PubChem CID 6410581) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1-hydroxyimino-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-hydroxyimino-4-methylpent-3-en-2-one
PubChem CID6410581
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1-hydroxyimino-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)C=NO
InChIInChI=1S/C6H9NO2/c1-5(2)3-6(8)4-7-9/h3-4,9H,1-2H3
InChIKeyUQZHLUDSRNZEQT-UHFFFAOYSA-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'}

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Related Compounds

3-Penten-1,2-dione, 4-methyl-, 1-oxime
CID 9588265
1-Diazo-4-methylpent-3-en-2-one
CID 72732443
(3E,5E,7E)-7-hydroxyimino-6-methylhepta-3,5-dien-2-one
CID 21900036
2-methyl-6-oxo-hepta-2,4-dienal Oxime
CID 73852669
(3E,5Z)-3-[(E)-hydroxyiminomethyl]hepta-3,5-dien-2-one
CID 89502431
4-Methyl-5-methyliminopent-3-en-2-one
CID 123560270
1-Methoxyiminopent-3-en-2-one
CID 153843823
(1Z)-1-hydroxyimino-4-methylpent-3-en-2-one
CID 6447327
(E,6E)-6-hydroxyimino-4-methylhex-4-en-3-one
CID 12266482
(E,5E)-5-hydroxyimino-4-methylpent-3-en-2-one
CID 133630204
(Z,5E)-5-hydroxyimino-4-methylpent-3-en-2-one
CID 133677081

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyimino-4-methylpent-3-en-2-one?
The IUPAC name of 1-hydroxyimino-4-methylpent-3-en-2-one (CID 6410581) is 1-hydroxyimino-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-hydroxyimino-4-methylpent-3-en-2-one?
The canonical SMILES for 1-hydroxyimino-4-methylpent-3-en-2-one is CC(C)=CC(=O)C=NO.
What is the InChIKey of 1-hydroxyimino-4-methylpent-3-en-2-one?
The InChIKey is UQZHLUDSRNZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(2)3-6(8)4-7-9/h3-4,9H,1-2H3.
What are the key properties of 1-hydroxyimino-4-methylpent-3-en-2-one?
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 1-hydroxyimino-4-methylpent-3-en-2-one is sourced from PubChem (CID 6410581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).