2-[bromo-(4-bromophenyl)methyl]benzoic acid

C14H10Br2O2 — CID 11728364

IUPAC2-[bromo-(4-bromophenyl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1C(Br)c1ccc(Br)cc1
InChIInChI=1S/C14H10Br2O2/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,13H,(H,17,18)
InChIKeyOQOGNNPYRCITGL-UHFFFAOYSA-N
MW370.04 g/mol
LogP4.63
Rot. Bonds3

About 2-[bromo-(4-bromophenyl)methyl]benzoic acid

2-[bromo-(4-bromophenyl)methyl]benzoic acid (PubChem CID 11728364) has the molecular formula C14H10Br2O2 and a molecular weight of 370.04 g/mol. Its IUPAC name is 2-[bromo-(4-bromophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[bromo-(4-bromophenyl)methyl]benzoic acid
PubChem CID11728364
Molecular FormulaC14H10Br2O2
Molecular Weight370.04 g/mol
Exact Mass367.90
IUPAC Name2-[bromo-(4-bromophenyl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1C(Br)c1ccc(Br)cc1
InChIInChI=1S/C14H10Br2O2/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,13H,(H,17,18)
InChIKeyOQOGNNPYRCITGL-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-bromo-(4-bromophenyl)methyl]benzoic acid
CID 92983356
2-[(S)-bromo(phenyl)methyl]benzoic acid
CID 99639138
2-[bromo(phenyl)methyl]benzamide
CID 175221886
1-bromo-4-[bromo-(2-methylphenyl)methyl]benzene
CID 63439600
2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]benzoic acid
CID 81356390
phthalic acid;hydrobromide
CID 71236392
2-[iodo(phenyl)methyl]benzoic acid
CID 70463715
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
CID 61023494
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
2-(2-carboxyphenyl)butanedioic acid
CID 121217336

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-bromophenyl)methyl]benzoic acid?
The IUPAC name of 2-[bromo-(4-bromophenyl)methyl]benzoic acid (CID 11728364) is 2-[bromo-(4-bromophenyl)methyl]benzoic acid.
What is the SMILES notation for 2-[bromo-(4-bromophenyl)methyl]benzoic acid?
The canonical SMILES for 2-[bromo-(4-bromophenyl)methyl]benzoic acid is O=C(O)c1ccccc1C(Br)c1ccc(Br)cc1.
What is the InChIKey of 2-[bromo-(4-bromophenyl)methyl]benzoic acid?
The InChIKey is OQOGNNPYRCITGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O2/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,13H,(H,17,18).
What are the key properties of 2-[bromo-(4-bromophenyl)methyl]benzoic acid?
2-[bromo-(4-bromophenyl)methyl]benzoic acid has a molecular weight of 370.04 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-bromophenyl)methyl]benzoic acid is sourced from PubChem (CID 11728364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).