6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one

C11H13BrO — CID 67382321

IUPAC6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one
SMILESO=C1CC=CC2=C1CCCC(Br)C2
InChIInChI=1S/C11H13BrO/c12-9-4-2-5-10-8(7-9)3-1-6-11(10)13/h1,3,9H,2,4-7H2
InChIKeyPVUISUFJJGQGHT-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.15
Rot. Bonds

About 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one

6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one (PubChem CID 67382321) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one.

Molecular Properties

Compound Name6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one
PubChem CID67382321
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one
SMILESO=C1CC=CC2=C1CCCC(Br)C2
InChIInChI=1S/C11H13BrO/c12-9-4-2-5-10-8(7-9)3-1-6-11(10)13/h1,3,9H,2,4-7H2
InChIKeyPVUISUFJJGQGHT-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one?
The IUPAC name of 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one (CID 67382321) is 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one.
What is the SMILES notation for 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one?
The canonical SMILES for 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one is O=C1CC=CC2=C1CCCC(Br)C2.
What is the InChIKey of 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one?
The InChIKey is PVUISUFJJGQGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c12-9-4-2-5-10-8(7-9)3-1-6-11(10)13/h1,3,9H,2,4-7H2.
What are the key properties of 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one?
6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one has a molecular weight of 241.13 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-1-one is sourced from PubChem (CID 67382321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).