heptalene-2,3-dione

C12H8O2 — CID 71333397

IUPACheptalene-2,3-dione
SMILESO=c1ccc2cccccc-2cc1=O
InChIInChI=1S/C12H8O2/c13-11-7-6-9-4-2-1-3-5-10(9)8-12(11)14/h1-8H
InChIKeyDJLUZSRDFDGYGS-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.51
Rot. Bonds

About heptalene-2,3-dione

heptalene-2,3-dione (PubChem CID 71333397) has the molecular formula C12H8O2 and a molecular weight of 184.19 g/mol. Its IUPAC name is heptalene-2,3-dione.

Molecular Properties

Compound Nameheptalene-2,3-dione
PubChem CID71333397
Molecular FormulaC12H8O2
Molecular Weight184.19 g/mol
Exact Mass184.05
IUPAC Nameheptalene-2,3-dione
SMILESO=c1ccc2cccccc-2cc1=O
InChIInChI=1S/C12H8O2/c13-11-7-6-9-4-2-1-3-5-10(9)8-12(11)14/h1-8H
InChIKeyDJLUZSRDFDGYGS-UHFFFAOYSA-N
XLogP1.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptalene-2,3-dione?
The IUPAC name of heptalene-2,3-dione (CID 71333397) is heptalene-2,3-dione.
What is the SMILES notation for heptalene-2,3-dione?
The canonical SMILES for heptalene-2,3-dione is O=c1ccc2cccccc-2cc1=O.
What is the InChIKey of heptalene-2,3-dione?
The InChIKey is DJLUZSRDFDGYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2/c13-11-7-6-9-4-2-1-3-5-10(9)8-12(11)14/h1-8H.
What are the key properties of heptalene-2,3-dione?
heptalene-2,3-dione has a molecular weight of 184.19 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptalene-2,3-dione is sourced from PubChem (CID 71333397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).