bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone

C15H8Br4Cl2O — CID 139698496

IUPACbis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone
SMILESO=C(c1ccc(CBr)c(Br)c1Cl)c1ccc(CBr)c(Br)c1Cl
InChIInChI=1S/C15H8Br4Cl2O/c16-5-7-1-3-9(13(20)11(7)18)15(22)10-4-2-8(6-17)12(19)14(10)21/h1-4H,5-6H2
InChIKeyWDLQADBHODGDDY-UHFFFAOYSA-N
MW594.75 g/mol
LogP7.54
Rot. Bonds4

About bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone

bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone (PubChem CID 139698496) has the molecular formula C15H8Br4Cl2O and a molecular weight of 594.75 g/mol. Its IUPAC name is bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone.

Molecular Properties

Compound Namebis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone
PubChem CID139698496
Molecular FormulaC15H8Br4Cl2O
Molecular Weight594.75 g/mol
Exact Mass589.67
IUPAC Namebis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone
SMILESO=C(c1ccc(CBr)c(Br)c1Cl)c1ccc(CBr)c(Br)c1Cl
InChIInChI=1S/C15H8Br4Cl2O/c16-5-7-1-3-9(13(20)11(7)18)15(22)10-4-2-8(6-17)12(19)14(10)21/h1-4H,5-6H2
InChIKeyWDLQADBHODGDDY-UHFFFAOYSA-N
XLogP7.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis[3-bromo-4-(bromomethyl)-2-methylphenyl]methanone
CID 139698591
bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone
CID 139698602
2-(2-bromo-3,4-dichlorophenyl)acetic acid
CID 54442363
bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
CID 139698594
bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone
CID 139698478
2-bromo-1-(2,4-dibromo-3-chlorophenyl)ethanone
CID 171009965
2-bromo-1-(2-bromo-3,4-dichlorophenyl)ethanone
CID 171004805
3-(bromomethyl)-2,6-dichlorobenzoic acid
CID 171020155
5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid
CID 21417330
methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
CID 171018787
(3-bromo-2-chlorophenyl)-(2-ethylphenyl)methanone
CID 141141548
[2-bromo-4-(bromomethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 146240510

Frequently Asked Questions

What is the IUPAC name of bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone?
The IUPAC name of bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone (CID 139698496) is bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone.
What is the SMILES notation for bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone?
The canonical SMILES for bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone is O=C(c1ccc(CBr)c(Br)c1Cl)c1ccc(CBr)c(Br)c1Cl.
What is the InChIKey of bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone?
The InChIKey is WDLQADBHODGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br4Cl2O/c16-5-7-1-3-9(13(20)11(7)18)15(22)10-4-2-8(6-17)12(19)14(10)21/h1-4H,5-6H2.
What are the key properties of bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone?
bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone has a molecular weight of 594.75 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone is sourced from PubChem (CID 139698496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).