1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone

C8H9NO2 — CID 76853067

IUPAC1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=CC/C1=N\O
InChIInChI=1S/C8H9NO2/c1-6(10)7-4-2-3-5-8(7)9-11/h2-4,11H,5H2,1H3/b9-8+
InChIKeyTUJZLUMHYQJFFR-CMDGGOBGSA-N
MW151.16 g/mol
LogP1.29
Rot. Bonds1

About 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone

1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 76853067) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone
PubChem CID76853067
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=CC/C1=N\O
InChIInChI=1S/C8H9NO2/c1-6(10)7-4-2-3-5-8(7)9-11/h2-4,11H,5H2,1H3/b9-8+
InChIKeyTUJZLUMHYQJFFR-CMDGGOBGSA-N
XLogP1.29
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone (CID 76853067) is 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone is CC(=O)C1=CC=CC/C1=N\O.
What is the InChIKey of 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is TUJZLUMHYQJFFR-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H9NO2/c1-6(10)7-4-2-3-5-8(7)9-11/h2-4,11H,5H2,1H3/b9-8+.
What are the key properties of 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone?
1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 151.16 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6E)-6-hydroxyiminocyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 76853067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).