(3E)-3-hydroxyiminoinden-1-one

C9H7NO2 — CID 6418558

IUPAC(3E)-3-hydroxyiminoinden-1-one
SMILESO=C1C/C(=N\O)c2ccccc21
InChIInChI=1S/C9H7NO2/c11-9-5-8(10-12)6-3-1-2-4-7(6)9/h1-4,12H,5H2/b10-8+
InChIKeyGEKYAOGASHLKQD-CSKARUKUSA-N
MW161.16 g/mol
LogP1.45
Rot. Bonds

About (3E)-3-hydroxyiminoinden-1-one

(3E)-3-hydroxyiminoinden-1-one (PubChem CID 6418558) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is (3E)-3-hydroxyiminoinden-1-one.

Molecular Properties

Compound Name(3E)-3-hydroxyiminoinden-1-one
PubChem CID6418558
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name(3E)-3-hydroxyiminoinden-1-one
SMILESO=C1C/C(=N\O)c2ccccc21
InChIInChI=1S/C9H7NO2/c11-9-5-8(10-12)6-3-1-2-4-7(6)9/h1-4,12H,5H2/b10-8+
InChIKeyGEKYAOGASHLKQD-CSKARUKUSA-N
XLogP1.45
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.45
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 (3E)-3-hydroxyiminoinden-1-one?
The IUPAC name of (3E)-3-hydroxyiminoinden-1-one (CID 6418558) is (3E)-3-hydroxyiminoinden-1-one.
What is the SMILES notation for (3E)-3-hydroxyiminoinden-1-one?
The canonical SMILES for (3E)-3-hydroxyiminoinden-1-one is O=C1C/C(=N\O)c2ccccc21.
What is the InChIKey of (3E)-3-hydroxyiminoinden-1-one?
The InChIKey is GEKYAOGASHLKQD-CSKARUKUSA-N. The full InChI is InChI=1S/C9H7NO2/c11-9-5-8(10-12)6-3-1-2-4-7(6)9/h1-4,12H,5H2/b10-8+.
What are the key properties of (3E)-3-hydroxyiminoinden-1-one?
(3E)-3-hydroxyiminoinden-1-one has a molecular weight of 161.16 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyiminoinden-1-one is sourced from PubChem (CID 6418558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).