5-hydroxyiminohex-1-en-3-one

C6H9NO2 — CID 87738471

IUPAC5-hydroxyiminohex-1-en-3-one
SMILESC=CC(=O)CC(C)=NO
InChIInChI=1S/C6H9NO2/c1-3-6(8)4-5(2)7-9/h3,9H,1,4H2,2H3
InChIKeyYAIPBFIXVUTBJM-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.98
Rot. Bonds3

About 5-hydroxyiminohex-1-en-3-one

5-hydroxyiminohex-1-en-3-one (PubChem CID 87738471) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 5-hydroxyiminohex-1-en-3-one.

Molecular Properties

Compound Name5-hydroxyiminohex-1-en-3-one
PubChem CID87738471
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name5-hydroxyiminohex-1-en-3-one
SMILESC=CC(=O)CC(C)=NO
InChIInChI=1S/C6H9NO2/c1-3-6(8)4-5(2)7-9/h3,9H,1,4H2,2H3
InChIKeyYAIPBFIXVUTBJM-UHFFFAOYSA-N
XLogP0.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 5-hydroxyiminohex-1-en-3-one?
The IUPAC name of 5-hydroxyiminohex-1-en-3-one (CID 87738471) is 5-hydroxyiminohex-1-en-3-one.
What is the SMILES notation for 5-hydroxyiminohex-1-en-3-one?
The canonical SMILES for 5-hydroxyiminohex-1-en-3-one is C=CC(=O)CC(C)=NO.
What is the InChIKey of 5-hydroxyiminohex-1-en-3-one?
The InChIKey is YAIPBFIXVUTBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-6(8)4-5(2)7-9/h3,9H,1,4H2,2H3.
What are the key properties of 5-hydroxyiminohex-1-en-3-one?
5-hydroxyiminohex-1-en-3-one has a molecular weight of 127.14 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyiminohex-1-en-3-one is sourced from PubChem (CID 87738471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).