bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone

C15H8Br2Cl4O — CID 139698602

IUPACbis[3-(bromomethyl)-2,6-dichlorophenyl]methanone
SMILESO=C(c1c(Cl)ccc(CBr)c1Cl)c1c(Cl)ccc(CBr)c1Cl
InChIInChI=1S/C15H8Br2Cl4O/c16-5-7-1-3-9(18)11(13(7)20)15(22)12-10(19)4-2-8(6-17)14(12)21/h1-4H,5-6H2
InChIKeySUWHDJYGIHOVAC-UHFFFAOYSA-N
MW505.85 g/mol
LogP7.32
Rot. Bonds4

About bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone

bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone (PubChem CID 139698602) has the molecular formula C15H8Br2Cl4O and a molecular weight of 505.85 g/mol. Its IUPAC name is bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone.

Molecular Properties

Compound Namebis[3-(bromomethyl)-2,6-dichlorophenyl]methanone
PubChem CID139698602
Molecular FormulaC15H8Br2Cl4O
Molecular Weight505.85 g/mol
Exact Mass501.77
IUPAC Namebis[3-(bromomethyl)-2,6-dichlorophenyl]methanone
SMILESO=C(c1c(Cl)ccc(CBr)c1Cl)c1c(Cl)ccc(CBr)c1Cl
InChIInChI=1S/C15H8Br2Cl4O/c16-5-7-1-3-9(18)11(13(7)20)15(22)12-10(19)4-2-8(6-17)14(12)21/h1-4H,5-6H2
InChIKeySUWHDJYGIHOVAC-UHFFFAOYSA-N
XLogP7.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.85
LogP ≤ 57.32
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

3-(bromomethyl)-2,6-dichlorobenzoic acid
CID 171020155
2-bromo-1-(2,3,6-trichlorophenyl)ethanone
CID 82629678
bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone
CID 139698496
methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
CID 171018787
1,3-bis(bromomethyl)-2-chlorobenzene
CID 612956
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 172843385
2-(2-bromo-3,4-dichlorophenyl)acetic acid
CID 54442363
6-(bromomethyl)-2-chloro-3-methoxybenzoic acid
CID 171020706
bis(6-chloro-2,3-dimethylphenyl)methanone
CID 139698463
bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 139698449
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480

Frequently Asked Questions

What is the IUPAC name of bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone?
The IUPAC name of bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone (CID 139698602) is bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone.
What is the SMILES notation for bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone?
The canonical SMILES for bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone is O=C(c1c(Cl)ccc(CBr)c1Cl)c1c(Cl)ccc(CBr)c1Cl.
What is the InChIKey of bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone?
The InChIKey is SUWHDJYGIHOVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2Cl4O/c16-5-7-1-3-9(18)11(13(7)20)15(22)12-10(19)4-2-8(6-17)14(12)21/h1-4H,5-6H2.
What are the key properties of bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone?
bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone has a molecular weight of 505.85 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone is sourced from PubChem (CID 139698602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).