1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone

C12H11BrO — CID 164780532

IUPAC1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone
SMILESCC(=O)c1ccc(Br)c2c1C=CCC2
InChIInChI=1S/C12H11BrO/c1-8(14)9-6-7-12(13)11-5-3-2-4-10(9)11/h2,4,6-7H,3,5H2,1H3
InChIKeySMYYVIXDZQAARB-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.61
Rot. Bonds1

About 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone

1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone (PubChem CID 164780532) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone
PubChem CID164780532
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone
SMILESCC(=O)c1ccc(Br)c2c1C=CCC2
InChIInChI=1S/C12H11BrO/c1-8(14)9-6-7-12(13)11-5-3-2-4-10(9)11/h2,4,6-7H,3,5H2,1H3
InChIKeySMYYVIXDZQAARB-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone?
The IUPAC name of 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone (CID 164780532) is 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone?
The canonical SMILES for 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone is CC(=O)c1ccc(Br)c2c1C=CCC2.
What is the InChIKey of 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone?
The InChIKey is SMYYVIXDZQAARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c1-8(14)9-6-7-12(13)11-5-3-2-4-10(9)11/h2,4,6-7H,3,5H2,1H3.
What are the key properties of 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone?
1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone has a molecular weight of 251.12 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5,6-dihydronaphthalen-1-yl)ethanone is sourced from PubChem (CID 164780532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).