acenaphthylene-1,2-dione

C12H6O2 — CID 6724

IUPACacenaphthylene-1,2-dione
SMILESO=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
InChIKeyAFPRJLBZLPBTPZ-UHFFFAOYSA-N
MW182.18 g/mol
LogP2.22
Rot. Bonds

About acenaphthylene-1,2-dione

acenaphthylene-1,2-dione (PubChem CID 6724) has the molecular formula C12H6O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is acenaphthylene-1,2-dione.

Molecular Properties

Compound Nameacenaphthylene-1,2-dione
PubChem CID6724
Molecular FormulaC12H6O2
Molecular Weight182.18 g/mol
Exact Mass182.04
IUPAC Nameacenaphthylene-1,2-dione
SMILESO=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
InChIKeyAFPRJLBZLPBTPZ-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Phenindione
CID 4760
9,10-Phenanthrenedione
CID 6763
Diphacinone
CID 6719
Fluorenone
CID 10241
Fluindione
CID 68942
2-Acetylnaphthalene
CID 7122
Phenalenone
CID 11050
1-Acenaphthenone
CID 75229
1-Acetylnaphthalene
CID 13663
1,4-Phenanthrenequinone
CID 98574
1,3-Indandione, 2-benzoyl-
CID 95022
Methanone, 9H-fluoren-2-ylphenyl-
CID 97070

Frequently Asked Questions

What is the IUPAC name of acenaphthylene-1,2-dione?
The IUPAC name of acenaphthylene-1,2-dione (CID 6724) is acenaphthylene-1,2-dione.
What is the SMILES notation for acenaphthylene-1,2-dione?
The canonical SMILES for acenaphthylene-1,2-dione is O=C1C(=O)c2cccc3cccc1c23.
What is the InChIKey of acenaphthylene-1,2-dione?
The InChIKey is AFPRJLBZLPBTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H.
What are the key properties of acenaphthylene-1,2-dione?
acenaphthylene-1,2-dione has a molecular weight of 182.18 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylene-1,2-dione is sourced from PubChem (CID 6724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).