2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid

C10H7Cl3O4 — CID 159775036

IUPAC2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C(Cl)(Cl)Cl)c1C(=O)O
InChIInChI=1S/C10H7Cl3O4/c1-4-5(8(14)15)2-3-6(10(11,12)13)7(4)9(16)17/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyNGPWTFCUSKLMKL-UHFFFAOYSA-N
MW297.52 g/mol
LogP3.22
Rot. Bonds2

About 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid

2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid (PubChem CID 159775036) has the molecular formula C10H7Cl3O4 and a molecular weight of 297.52 g/mol. Its IUPAC name is 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
PubChem CID159775036
Molecular FormulaC10H7Cl3O4
Molecular Weight297.52 g/mol
Exact Mass295.94
IUPAC Name2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C(Cl)(Cl)Cl)c1C(=O)O
InChIInChI=1S/C10H7Cl3O4/c1-4-5(8(14)15)2-3-6(10(11,12)13)7(4)9(16)17/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyNGPWTFCUSKLMKL-UHFFFAOYSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.52
LogP ≤ 53.22
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

3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
CID 125497287
2,3-dimethylterephthalic acid
CID 158313107
4-ethenyl-2-methylbenzene-1,3-dicarboxylic acid
CID 139979105
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 150528569
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
4-(2,4-dichlorophenyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174558705
2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
CID 157214158
4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
CID 174661599
4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid
CID 174672682
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid (CID 159775036) is 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)ccc(C(Cl)(Cl)Cl)c1C(=O)O.
What is the InChIKey of 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is NGPWTFCUSKLMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3O4/c1-4-5(8(14)15)2-3-6(10(11,12)13)7(4)9(16)17/h2-3H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid?
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 297.52 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 159775036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).