7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one

C12H15BrO — CID 19036866

IUPAC7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one
SMILESO=C1CC=CC2=C1CCC(Br)CCC2
InChIInChI=1S/C12H15BrO/c13-10-5-1-3-9-4-2-6-12(14)11(9)8-7-10/h2,4,10H,1,3,5-8H2
InChIKeyXXCMJKSLBHIZNO-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.54
Rot. Bonds

About 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one

7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one (PubChem CID 19036866) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one.

Molecular Properties

Compound Name7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one
PubChem CID19036866
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one
SMILESO=C1CC=CC2=C1CCC(Br)CCC2
InChIInChI=1S/C12H15BrO/c13-10-5-1-3-9-4-2-6-12(14)11(9)8-7-10/h2,4,10H,1,3,5-8H2
InChIKeyXXCMJKSLBHIZNO-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.54
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 176240231
2-Allyl-3-bromocyclohex-2-en-1-one
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Bromodecylquinone
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4-Bromo-3-butylcyclohexa-3,5-diene-1,2-dione
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(4aZ)-7,8,9,10-tetrahydro-4H-benzo[8]annulen-6-one
CID 18679856
2-(2,3,8-Tribromooctyl)cyclohexa-2,5-diene-1,4-dione
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2-(2,3,15-Tribromopentadecyl)cyclohexa-2,5-diene-1,4-dione
CID 20437494
2-Bromobenzocycloheptan-1-one
CID 21703315
(3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one
CID 23051127

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one?
The IUPAC name of 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one (CID 19036866) is 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one.
What is the SMILES notation for 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one?
The canonical SMILES for 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one is O=C1CC=CC2=C1CCC(Br)CCC2.
What is the InChIKey of 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one?
The InChIKey is XXCMJKSLBHIZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c13-10-5-1-3-9-4-2-6-12(14)11(9)8-7-10/h2,4,10H,1,3,5-8H2.
What are the key properties of 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one?
7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one has a molecular weight of 255.15 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5,6,7,8,9,10-hexahydro-3H-benzo[8]annulen-4-one is sourced from PubChem (CID 19036866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).