bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone

C17H14Br4O — CID 139698646

IUPACbis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone
SMILESCc1cc(Br)c(CBr)c(C(=O)c2cc(C)cc(Br)c2CBr)c1
InChIInChI=1S/C17H14Br4O/c1-9-3-11(13(7-18)15(20)5-9)17(22)12-4-10(2)6-16(21)14(12)8-19/h3-6H,7-8H2,1-2H3
InChIKeyRHZYNCSEVOHBJA-UHFFFAOYSA-N
MW553.91 g/mol
LogP6.85
Rot. Bonds4

About bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone

bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone (PubChem CID 139698646) has the molecular formula C17H14Br4O and a molecular weight of 553.91 g/mol. Its IUPAC name is bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Namebis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone
PubChem CID139698646
Molecular FormulaC17H14Br4O
Molecular Weight553.91 g/mol
Exact Mass549.78
IUPAC Namebis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone
SMILESCc1cc(Br)c(CBr)c(C(=O)c2cc(C)cc(Br)c2CBr)c1
InChIInChI=1S/C17H14Br4O/c1-9-3-11(13(7-18)15(20)5-9)17(22)12-4-10(2)6-16(21)14(12)8-19/h3-6H,7-8H2,1-2H3
InChIKeyRHZYNCSEVOHBJA-UHFFFAOYSA-N
XLogP6.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3-bromo-2,5-dimethylphenyl)methanone
CID 139698433
bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone
CID 139698527
1-bromo-2-(bromomethyl)-3-fluoro-5-methylbenzene
CID 131118036
2-(bromomethyl)-3,5-dimethylbenzoic acid
CID 171024686
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
3-bromo-2-chloro-5-methylbenzamide
CID 131538692
propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate
CID 133061604
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
1-(2-bromo-6-hydroxy-4-methylphenyl)propan-2-one
CID 84801898
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
2-bromo-1-(2-bromo-6-fluoro-4-methylphenyl)ethanone
CID 131293210

Frequently Asked Questions

What is the IUPAC name of bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone?
The IUPAC name of bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone (CID 139698646) is bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone.
What is the SMILES notation for bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone?
The canonical SMILES for bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone is Cc1cc(Br)c(CBr)c(C(=O)c2cc(C)cc(Br)c2CBr)c1.
What is the InChIKey of bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone?
The InChIKey is RHZYNCSEVOHBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br4O/c1-9-3-11(13(7-18)15(20)5-9)17(22)12-4-10(2)6-16(21)14(12)8-19/h3-6H,7-8H2,1-2H3.
What are the key properties of bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone?
bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone has a molecular weight of 553.91 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone is sourced from PubChem (CID 139698646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).