pentalene-1,5-dione

C8H4O2 — CID 71447096

IUPACpentalene-1,5-dione
SMILESO=c1cc2ccc(=O)c-2c1
InChIInChI=1S/C8H4O2/c9-6-3-5-1-2-8(10)7(5)4-6/h1-4H
InChIKeyAWXVRYCGEZPDSN-UHFFFAOYSA-N
MW132.12 g/mol
LogP0.39
Rot. Bonds

About pentalene-1,5-dione

pentalene-1,5-dione (PubChem CID 71447096) has the molecular formula C8H4O2 and a molecular weight of 132.12 g/mol. Its IUPAC name is pentalene-1,5-dione.

Molecular Properties

Compound Namepentalene-1,5-dione
PubChem CID71447096
Molecular FormulaC8H4O2
Molecular Weight132.12 g/mol
Exact Mass132.02
IUPAC Namepentalene-1,5-dione
SMILESO=c1cc2ccc(=O)c-2c1
InChIInChI=1S/C8H4O2/c9-6-3-5-1-2-8(10)7(5)4-6/h1-4H
InChIKeyAWXVRYCGEZPDSN-UHFFFAOYSA-N
XLogP0.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentalene-1,5-dione?
The IUPAC name of pentalene-1,5-dione (CID 71447096) is pentalene-1,5-dione.
What is the SMILES notation for pentalene-1,5-dione?
The canonical SMILES for pentalene-1,5-dione is O=c1cc2ccc(=O)c-2c1.
What is the InChIKey of pentalene-1,5-dione?
The InChIKey is AWXVRYCGEZPDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O2/c9-6-3-5-1-2-8(10)7(5)4-6/h1-4H.
What are the key properties of pentalene-1,5-dione?
pentalene-1,5-dione has a molecular weight of 132.12 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentalene-1,5-dione is sourced from PubChem (CID 71447096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).