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

C12H17NO2 — CID 143490260

IUPACethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one
SMILESCC.O=C1C2=CCCCC=C2C/C1=N\O
InChIInChI=1S/C10H11NO2.C2H6/c12-10-8-5-3-1-2-4-7(8)6-9(10)11-13;1-2/h4-5,13H,1-3,6H2;1-2H3/b11-9+;
InChIKeyMONZQYJIKIFERC-LBEJWNQZSA-N
MW207.27 g/mol
LogP2.85
Rot. Bonds

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

ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one (PubChem CID 143490260) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one.

Molecular Properties

Compound Nameethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one
PubChem CID143490260
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one
SMILESCC.O=C1C2=CCCCC=C2C/C1=N\O
InChIInChI=1S/C10H11NO2.C2H6/c12-10-8-5-3-1-2-4-7(8)6-9(10)11-13;1-2/h4-5,13H,1-3,6H2;1-2H3/b11-9+;
InChIKeyMONZQYJIKIFERC-LBEJWNQZSA-N
XLogP2.85
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.85
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 ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one?
The IUPAC name of ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one (CID 143490260) is ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one.
What is the SMILES notation for ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one?
The canonical SMILES for ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one is CC.O=C1C2=CCCCC=C2C/C1=N\O.
What is the InChIKey of ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one?
The InChIKey is MONZQYJIKIFERC-LBEJWNQZSA-N. The full InChI is InChI=1S/C10H11NO2.C2H6/c12-10-8-5-3-1-2-4-7(8)6-9(10)11-13;1-2/h4-5,13H,1-3,6H2;1-2H3/b11-9+;.
What are the key properties of ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one?
ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one has a molecular weight of 207.27 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-hydroxyimino-3,5,6,7-tetrahydroazulen-1-one is sourced from PubChem (CID 143490260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).