2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone

C18H17Br3O2 — CID 159915829

IUPAC2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
SMILESCC(=O)c1ccc(C)c(Br)c1.Cc1ccc(C(=O)CBr)cc1Br
InChIInChI=1S/C9H8Br2O.C9H9BrO/c1-6-2-3-7(4-8(6)11)9(12)5-10;1-6-3-4-8(7(2)11)5-9(6)10/h2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyNXTMTCLTNJWFAO-UHFFFAOYSA-N
MW505.04 g/mol
LogP6.30
Rot. Bonds3

About 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone

2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone (PubChem CID 159915829) has the molecular formula C18H17Br3O2 and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
PubChem CID159915829
Molecular FormulaC18H17Br3O2
Molecular Weight505.04 g/mol
Exact Mass501.88
IUPAC Name2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
SMILESCC(=O)c1ccc(C)c(Br)c1.Cc1ccc(C(=O)CBr)cc1Br
InChIInChI=1S/C9H8Br2O.C9H9BrO/c1-6-2-3-7(4-8(6)11)9(12)5-10;1-6-3-4-8(7(2)11)5-9(6)10/h2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyNXTMTCLTNJWFAO-UHFFFAOYSA-N
XLogP6.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 56.30
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-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole
CID 160654192
2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
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CID 14617327
2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
CID 143457171
2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone
CID 12850094
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
2-bromo-1-(4-iodo-3-methylphenyl)ethanone
CID 91882538
1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone
CID 87999428

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone (CID 159915829) is 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone is CC(=O)c1ccc(C)c(Br)c1.Cc1ccc(C(=O)CBr)cc1Br.
What is the InChIKey of 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone?
The InChIKey is NXTMTCLTNJWFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O.C9H9BrO/c1-6-2-3-7(4-8(6)11)9(12)5-10;1-6-3-4-8(7(2)11)5-9(6)10/h2-4H,5H2,1H3;3-5H,1-2H3.
What are the key properties of 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone?
2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone has a molecular weight of 505.04 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone is sourced from PubChem (CID 159915829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).