(4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione

C12H7BrO2 — CID 10587604

IUPAC(4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione
SMILESO=C1C=CC(=O)[C@]2(Br)c3ccccc3[C@H]12
InChIInChI=1S/C12H7BrO2/c13-12-8-4-2-1-3-7(8)11(12)9(14)5-6-10(12)15/h1-6,11H/t11-,12-/m1/s1
InChIKeyPBRUXBFVEGSBNK-VXGBXAGGSA-N
MW263.09 g/mol
LogP2.08
Rot. Bonds

About (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione

(4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione (PubChem CID 10587604) has the molecular formula C12H7BrO2 and a molecular weight of 263.09 g/mol. Its IUPAC name is (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione.

Molecular Properties

Compound Name(4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione
PubChem CID10587604
Molecular FormulaC12H7BrO2
Molecular Weight263.09 g/mol
Exact Mass261.96
IUPAC Name(4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione
SMILESO=C1C=CC(=O)[C@]2(Br)c3ccccc3[C@H]12
InChIInChI=1S/C12H7BrO2/c13-12-8-4-2-1-3-7(8)11(12)9(14)5-6-10(12)15/h1-6,11H/t11-,12-/m1/s1
InChIKeyPBRUXBFVEGSBNK-VXGBXAGGSA-N
XLogP2.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one
CID 134937659
2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone
CID 4191695
1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone
CID 15351273
(1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde
CID 15448002
(1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
CID 99723181
8-chlorotricyclo[6.3.2.02,7]trideca-2,4,6,10,12-pentaen-9-one
CID 102339497
(1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene
CID 134958993
(15S,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2272955
(1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol
CID 101130359
5,6-dimethyl-5-phenylcyclohex-2-ene-1,4-dione
CID 174860981
8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 13182754
(15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 41168285

Frequently Asked Questions

What is the IUPAC name of (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione?
The IUPAC name of (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione (CID 10587604) is (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione.
What is the SMILES notation for (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione?
The canonical SMILES for (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione is O=C1C=CC(=O)[C@]2(Br)c3ccccc3[C@H]12.
What is the InChIKey of (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione?
The InChIKey is PBRUXBFVEGSBNK-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H7BrO2/c13-12-8-4-2-1-3-7(8)11(12)9(14)5-6-10(12)15/h1-6,11H/t11-,12-/m1/s1.
What are the key properties of (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione?
(4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione has a molecular weight of 263.09 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8bR)-8b-bromo-4aH-biphenylene-1,4-dione is sourced from PubChem (CID 10587604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).