6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one

C12H11BrO2 — CID 118423588

IUPAC6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(=O)c1cc2c(cc1Br)C(=O)CCC2
InChIInChI=1S/C12H11BrO2/c1-7(14)9-5-8-3-2-4-12(15)10(8)6-11(9)13/h5-6H,2-4H2,1H3
InChIKeyOZCPMDZEADREBS-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.17
Rot. Bonds1

About 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one

6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 118423588) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one
PubChem CID118423588
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(=O)c1cc2c(cc1Br)C(=O)CCC2
InChIInChI=1S/C12H11BrO2/c1-7(14)9-5-8-3-2-4-12(15)10(8)6-11(9)13/h5-6H,2-4H2,1H3
InChIKeyOZCPMDZEADREBS-UHFFFAOYSA-N
XLogP3.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one (CID 118423588) is 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one is CC(=O)c1cc2c(cc1Br)C(=O)CCC2.
What is the InChIKey of 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is OZCPMDZEADREBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-7(14)9-5-8-3-2-4-12(15)10(8)6-11(9)13/h5-6H,2-4H2,1H3.
What are the key properties of 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one?
6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 267.12 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 118423588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).