2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine

C26H23Br3O2 — CID 162190058

IUPAC2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine
SMILESBrBr.CC(=O)c1c(C)ccc2ccccc12.Cc1ccc2ccccc2c1C(=O)CBr
InChIInChI=1S/C13H11BrO.C13H12O.Br2/c1-9-6-7-10-4-2-3-5-11(10)13(9)12(15)8-14;1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14;1-2/h2-7H,8H2,1H3;3-8H,1-2H3;
InChIKeyZQEGWYJPHOHROO-UHFFFAOYSA-N
MW607.18 g/mol
LogP8.77
Rot. Bonds3

About 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine

2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine (PubChem CID 162190058) has the molecular formula C26H23Br3O2 and a molecular weight of 607.18 g/mol. Its IUPAC name is 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine.

Molecular Properties

Compound Name2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine
PubChem CID162190058
Molecular FormulaC26H23Br3O2
Molecular Weight607.18 g/mol
Exact Mass603.92
IUPAC Name2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine
SMILESBrBr.CC(=O)c1c(C)ccc2ccccc12.Cc1ccc2ccccc2c1C(=O)CBr
InChIInChI=1S/C13H11BrO.C13H12O.Br2/c1-9-6-7-10-4-2-3-5-11(10)13(9)12(15)8-14;1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14;1-2/h2-7H,8H2,1H3;3-8H,1-2H3;
InChIKeyZQEGWYJPHOHROO-UHFFFAOYSA-N
XLogP8.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.18
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2,6-dimethylnaphthalen-1-yl)ethanone
CID 125472731
1-(2-methylnaphthalen-1-yl)-2-methylsulfonylethanone
CID 81428930
2-(4-bromophenyl)-1-(2-methylnaphthalen-1-yl)ethanone
CID 81430854
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
(4-bromophenyl)-(2-methylnaphthalen-1-yl)methanone
CID 81430357
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346
2-methyl-1-prop-1-en-2-ylnaphthalene
CID 123573503
1-(2,3-dimethylnaphthalen-1-yl)ethanone
CID 19884371
2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone
CID 126570485
1-(2-methylnaphthalen-1-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052523
1-(2-methylnaphthalen-1-yl)-2-piperazin-1-ylethanone
CID 82263116
(3-bromo-2-fluorophenyl)-(2-methylnaphthalen-1-yl)methanone
CID 107949988

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine?
The IUPAC name of 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine (CID 162190058) is 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine.
What is the SMILES notation for 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine?
The canonical SMILES for 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine is BrBr.CC(=O)c1c(C)ccc2ccccc12.Cc1ccc2ccccc2c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine?
The InChIKey is ZQEGWYJPHOHROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO.C13H12O.Br2/c1-9-6-7-10-4-2-3-5-11(10)13(9)12(15)8-14;1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14;1-2/h2-7H,8H2,1H3;3-8H,1-2H3;.
What are the key properties of 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine?
2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine has a molecular weight of 607.18 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine is sourced from PubChem (CID 162190058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).