1,2,3,5,6,8-hexahydroazulene-4,7-dione

C10H12O2 — CID 572783

IUPAC1,2,3,5,6,8-hexahydroazulene-4,7-dione
SMILESO=C1CCC(=O)C2=C(CCC2)C1
InChIInChI=1S/C10H12O2/c11-8-4-5-10(12)9-3-1-2-7(9)6-8/h1-6H2
InChIKeyKWZDQDBPTAVFLB-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.79
Rot. Bonds

About 1,2,3,5,6,8-hexahydroazulene-4,7-dione

1,2,3,5,6,8-hexahydroazulene-4,7-dione (PubChem CID 572783) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1,2,3,5,6,8-hexahydroazulene-4,7-dione.

Molecular Properties

Compound Name1,2,3,5,6,8-hexahydroazulene-4,7-dione
PubChem CID572783
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1,2,3,5,6,8-hexahydroazulene-4,7-dione
SMILESO=C1CCC(=O)C2=C(CCC2)C1
InChIInChI=1S/C10H12O2/c11-8-4-5-10(12)9-3-1-2-7(9)6-8/h1-6H2
InChIKeyKWZDQDBPTAVFLB-UHFFFAOYSA-N
XLogP1.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,8-hexahydroazulene-4,7-dione?
The IUPAC name of 1,2,3,5,6,8-hexahydroazulene-4,7-dione (CID 572783) is 1,2,3,5,6,8-hexahydroazulene-4,7-dione.
What is the SMILES notation for 1,2,3,5,6,8-hexahydroazulene-4,7-dione?
The canonical SMILES for 1,2,3,5,6,8-hexahydroazulene-4,7-dione is O=C1CCC(=O)C2=C(CCC2)C1.
What is the InChIKey of 1,2,3,5,6,8-hexahydroazulene-4,7-dione?
The InChIKey is KWZDQDBPTAVFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-8-4-5-10(12)9-3-1-2-7(9)6-8/h1-6H2.
What are the key properties of 1,2,3,5,6,8-hexahydroazulene-4,7-dione?
1,2,3,5,6,8-hexahydroazulene-4,7-dione has a molecular weight of 164.20 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,8-hexahydroazulene-4,7-dione is sourced from PubChem (CID 572783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).