(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one

C10H11NO2 — CID 143490261

IUPAC(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one
SMILESO=C1C2=CCCCC=C2C/C1=N\O
InChIInChI=1S/C10H11NO2/c12-10-8-5-3-1-2-4-7(8)6-9(10)11-13/h4-5,13H,1-3,6H2/b11-9+
InChIKeyCSISYQBQCRZMCO-PKNBQFBNSA-N
MW177.20 g/mol
LogP1.83
Rot. Bonds

About (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one

(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one (PubChem CID 143490261) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one
PubChem CID143490261
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one
SMILESO=C1C2=CCCCC=C2C/C1=N\O
InChIInChI=1S/C10H11NO2/c12-10-8-5-3-1-2-4-7(8)6-9(10)11-13/h4-5,13H,1-3,6H2/b11-9+
InChIKeyCSISYQBQCRZMCO-PKNBQFBNSA-N
XLogP1.83
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one?
The IUPAC name of (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one (CID 143490261) is (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one.
What is the SMILES notation for (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one?
The canonical SMILES for (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one is O=C1C2=CCCCC=C2C/C1=N\O.
What is the InChIKey of (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one?
The InChIKey is CSISYQBQCRZMCO-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H11NO2/c12-10-8-5-3-1-2-4-7(8)6-9(10)11-13/h4-5,13H,1-3,6H2/b11-9+.
What are the key properties of (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one?
(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one has a molecular weight of 177.20 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one is sourced from PubChem (CID 143490261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).