2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid

C17H15BrO4 — CID 150061751

IUPAC2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)ccc(C)c2C(=O)O)c1CBr
InChIInChI=1S/C17H15BrO4/c1-9-4-3-5-11(13(9)8-18)15-12(16(19)20)7-6-10(2)14(15)17(21)22/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDNLFLCQKYBCQME-UHFFFAOYSA-N
MW363.21 g/mol
LogP4.26
Rot. Bonds4

About 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid

2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150061751) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
PubChem CID150061751
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)ccc(C)c2C(=O)O)c1CBr
InChIInChI=1S/C17H15BrO4/c1-9-4-3-5-11(13(9)8-18)15-12(16(19)20)7-6-10(2)14(15)17(21)22/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDNLFLCQKYBCQME-UHFFFAOYSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid
CID 68554769
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
CID 150641904
2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid
CID 174756113
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
CID 174817120
2-(chloromethyl)-3,6-dimethylbenzoic acid
CID 171021941
2-[2-(hydroxymethyl)-3-methylphenyl]benzoic acid
CID 66966199
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
CID 18692681
3-(2-bromoacetyl)-2,6-dimethylbenzoic acid
CID 151623703
4-methyl-2-pyridin-3-ylbenzene-1,3-dicarboxylic acid
CID 151934643
2-bromo-3-ethyl-4-methylbenzoic acid
CID 123294230

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid (CID 150061751) is 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid is Cc1cccc(-c2c(C(=O)O)ccc(C)c2C(=O)O)c1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is DNLFLCQKYBCQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-9-4-3-5-11(13(9)8-18)15-12(16(19)20)7-6-10(2)14(15)17(21)22/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid?
2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 363.21 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150061751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).