4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione

C12H12O2 — CID 12616638

IUPAC4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione
SMILESO=C1C=CC(=O)C2=C1C1CCCCC21
InChIInChI=1S/C12H12O2/c13-9-5-6-10(14)12-8-4-2-1-3-7(8)11(9)12/h5-8H,1-4H2
InChIKeyKQCDIBDGZYNNHH-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.81
Rot. Bonds

About 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione

4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione (PubChem CID 12616638) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione.

Molecular Properties

Compound Name4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione
PubChem CID12616638
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione
SMILESO=C1C=CC(=O)C2=C1C1CCCCC21
InChIInChI=1S/C12H12O2/c13-9-5-6-10(14)12-8-4-2-1-3-7(8)11(9)12/h5-8H,1-4H2
InChIKeyKQCDIBDGZYNNHH-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

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1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone
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(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
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2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
CID 130030337
(1R,6S)-7-[(1S,6S)-7-bicyclo[4.1.0]heptanylidene]bicyclo[4.1.0]heptane
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Frequently Asked Questions

What is the IUPAC name of 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione?
The IUPAC name of 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione (CID 12616638) is 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione.
What is the SMILES notation for 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione?
The canonical SMILES for 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione is O=C1C=CC(=O)C2=C1C1CCCCC21.
What is the InChIKey of 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione?
The InChIKey is KQCDIBDGZYNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c13-9-5-6-10(14)12-8-4-2-1-3-7(8)11(9)12/h5-8H,1-4H2.
What are the key properties of 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione?
4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione has a molecular weight of 188.23 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione is sourced from PubChem (CID 12616638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).