(1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one

C12H11BrO — CID 134893539

IUPAC(1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
SMILESO=C1C[C@@H]2C[C@@H](c3ccccc32)[C@H]1Br
InChIInChI=1S/C12H11BrO/c13-12-10-5-7(6-11(12)14)8-3-1-2-4-9(8)10/h1-4,7,10,12H,5-6H2/t7-,10-,12+/m0/s1
InChIKeyPRPGUWNNDXNOHC-VIRWGQHYSA-N
MW251.12 g/mol
LogP2.99
Rot. Bonds

About (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one

(1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one (PubChem CID 134893539) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
PubChem CID134893539
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name(1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
SMILESO=C1C[C@@H]2C[C@@H](c3ccccc32)[C@H]1Br
InChIInChI=1S/C12H11BrO/c13-12-10-5-7(6-11(12)14)8-3-1-2-4-9(8)10/h1-4,7,10,12H,5-6H2/t7-,10-,12+/m0/s1
InChIKeyPRPGUWNNDXNOHC-VIRWGQHYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one with MolForge

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Related Compounds

tricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
CID 575764
(9S)-9-methyltricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140882379
3-bromo-2,3-dihydroinden-1-one
CID 11745912
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
(5S)-tricyclo[4.4.0.02,5]deca-1(10),6,8-triene
CID 68882978
tricyclo[5.4.0.02,6]undeca-1(11),7,9-trien-3-one
CID 130027584
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione
CID 102478924
(2-hydroxyphenyl)-[(1S,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]methanone
CID 122202298
(1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid
CID 69268161
ethane;tricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 91342553
(9R,10R)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diamine
CID 5275734

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
The IUPAC name of (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one (CID 134893539) is (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one.
What is the SMILES notation for (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
The canonical SMILES for (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one is O=C1C[C@@H]2C[C@@H](c3ccccc32)[C@H]1Br.
What is the InChIKey of (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
The InChIKey is PRPGUWNNDXNOHC-VIRWGQHYSA-N. The full InChI is InChI=1S/C12H11BrO/c13-12-10-5-7(6-11(12)14)8-3-1-2-4-9(8)10/h1-4,7,10,12H,5-6H2/t7-,10-,12+/m0/s1.
What are the key properties of (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
(1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one has a molecular weight of 251.12 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one is sourced from PubChem (CID 134893539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).