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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Related Compounds

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1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
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benzene;tris(1,1'-biphenyl)
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1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
1,3,5-triphenylbenzene
CID 158331433
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
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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).