1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C12H12Br2O — CID 63513697

IUPAC1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC1CCc2c(Br)ccc(Br)c2C(=O)C1
InChIInChI=1S/C12H12Br2O/c1-7-2-3-8-9(13)4-5-10(14)12(8)11(15)6-7/h4-5,7H,2-3,6H2,1H3
InChIKeyKFQXHHPFYVFRFL-UHFFFAOYSA-N
MW332.04 g/mol
LogP4.37
Rot. Bonds

About 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 63513697) has the molecular formula C12H12Br2O and a molecular weight of 332.04 g/mol. Its IUPAC name is 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID63513697
Molecular FormulaC12H12Br2O
Molecular Weight332.04 g/mol
Exact Mass329.93
IUPAC Name1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCC1CCc2c(Br)ccc(Br)c2C(=O)C1
InChIInChI=1S/C12H12Br2O/c1-7-2-3-8-9(13)4-5-10(14)12(8)11(15)6-7/h4-5,7H,2-3,6H2,1H3
InChIKeyKFQXHHPFYVFRFL-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.04
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 63513697) is 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is CC1CCc2c(Br)ccc(Br)c2C(=O)C1.
What is the InChIKey of 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is KFQXHHPFYVFRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O/c1-7-2-3-8-9(13)4-5-10(14)12(8)11(15)6-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 332.04 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 63513697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).