6-bromo-7-methoxybenzo[7]annulen-9-one

C12H9BrO2 — CID 121011768

IUPAC6-bromo-7-methoxybenzo[7]annulen-9-one
SMILESCOc1cc(=O)c2ccccc2cc1Br
InChIInChI=1S/C12H9BrO2/c1-15-12-7-11(14)9-5-3-2-4-8(9)6-10(12)13/h2-7H,1H3
InChIKeyQPUXOVPERORXJP-UHFFFAOYSA-N
MW265.11 g/mol
LogP2.97
Rot. Bonds1

About 6-bromo-7-methoxybenzo[7]annulen-9-one

6-bromo-7-methoxybenzo[7]annulen-9-one (PubChem CID 121011768) has the molecular formula C12H9BrO2 and a molecular weight of 265.11 g/mol. Its IUPAC name is 6-bromo-7-methoxybenzo[7]annulen-9-one.

Molecular Properties

Compound Name6-bromo-7-methoxybenzo[7]annulen-9-one
PubChem CID121011768
Molecular FormulaC12H9BrO2
Molecular Weight265.11 g/mol
Exact Mass263.98
IUPAC Name6-bromo-7-methoxybenzo[7]annulen-9-one
SMILESCOc1cc(=O)c2ccccc2cc1Br
InChIInChI=1S/C12H9BrO2/c1-15-12-7-11(14)9-5-3-2-4-8(9)6-10(12)13/h2-7H,1H3
InChIKeyQPUXOVPERORXJP-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methoxybenzo[7]annulen-9-one?
The IUPAC name of 6-bromo-7-methoxybenzo[7]annulen-9-one (CID 121011768) is 6-bromo-7-methoxybenzo[7]annulen-9-one.
What is the SMILES notation for 6-bromo-7-methoxybenzo[7]annulen-9-one?
The canonical SMILES for 6-bromo-7-methoxybenzo[7]annulen-9-one is COc1cc(=O)c2ccccc2cc1Br.
What is the InChIKey of 6-bromo-7-methoxybenzo[7]annulen-9-one?
The InChIKey is QPUXOVPERORXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2/c1-15-12-7-11(14)9-5-3-2-4-8(9)6-10(12)13/h2-7H,1H3.
What are the key properties of 6-bromo-7-methoxybenzo[7]annulen-9-one?
6-bromo-7-methoxybenzo[7]annulen-9-one has a molecular weight of 265.11 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methoxybenzo[7]annulen-9-one is sourced from PubChem (CID 121011768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).