5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

C11H11BrO — CID 68625742

IUPAC5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
SMILESO=C1CCc2ccccc2C(Br)C1
InChIInChI=1S/C11H11BrO/c12-11-7-9(13)6-5-8-3-1-2-4-10(8)11/h1-4,11H,5-7H2
InChIKeyLPZRSPMPQFNEMH-UHFFFAOYSA-N
MW239.11 g/mol
LogP3.03
Rot. Bonds

About 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (PubChem CID 68625742) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
PubChem CID68625742
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
SMILESO=C1CCc2ccccc2C(Br)C1
InChIInChI=1S/C11H11BrO/c12-11-7-9(13)6-5-8-3-1-2-4-10(8)11/h1-4,11H,5-7H2
InChIKeyLPZRSPMPQFNEMH-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 143469044
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CID 141032918
1,3-dibromo-1,2,3,4-tetrahydronaphthalene
CID 3023387
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
tetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13-hexaen-15-one
CID 12669081
5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63514780
1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3702529
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400
1-bromo-3-methyl-1,2,3,4-tetrahydronaphthalene
CID 78952250
1-(2-oxo-3,4-dihydro-1H-naphthalene-1-carbonyl)-3,4-dihydro-1H-naphthalen-2-one
CID 175094651
(5R,6R)-5,6-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 10881240

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (CID 68625742) is 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is O=C1CCc2ccccc2C(Br)C1.
What is the InChIKey of 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is LPZRSPMPQFNEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO/c12-11-7-9(13)6-5-8-3-1-2-4-10(8)11/h1-4,11H,5-7H2.
What are the key properties of 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 239.11 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 68625742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).