2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid

C15H11IO4 — CID 150412347

IUPAC2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(-c2ccccc2I)c(C(=O)O)c1
InChIInChI=1S/C15H11IO4/c1-8-6-10(14(17)18)13(11(7-8)15(19)20)9-4-2-3-5-12(9)16/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyHGAZEZQVQRVLSS-UHFFFAOYSA-N
MW382.15 g/mol
LogP3.66
Rot. Bonds3

About 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid

2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150412347) has the molecular formula C15H11IO4 and a molecular weight of 382.15 g/mol. Its IUPAC name is 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID150412347
Molecular FormulaC15H11IO4
Molecular Weight382.15 g/mol
Exact Mass381.97
IUPAC Name2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(-c2ccccc2I)c(C(=O)O)c1
InChIInChI=1S/C15H11IO4/c1-8-6-10(14(17)18)13(11(7-8)15(19)20)9-4-2-3-5-12(9)16/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyHGAZEZQVQRVLSS-UHFFFAOYSA-N
XLogP3.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.15
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-iodobenzoyl)amino]-3,5-dimethylbenzoic acid
CID 63112144
2-iodo-4-methylbenzoic acid
CID 4285392
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
2-hydroxy-5-methyl-3-phenylbenzoic acid;zinc
CID 58652419
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 150580574
2-(2-bromophenyl)-5-methylbenzoic acid
CID 115503534
2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid
CID 150599445
phthalic acid;toluene
CID 174855044
3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid
CID 57088351
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
5-chloro-3-iodo-2-methylbenzoic acid
CID 82883475

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid (CID 150412347) is 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid is Cc1cc(C(=O)O)c(-c2ccccc2I)c(C(=O)O)c1.
What is the InChIKey of 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is HGAZEZQVQRVLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO4/c1-8-6-10(14(17)18)13(11(7-8)15(19)20)9-4-2-3-5-12(9)16/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid?
2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 382.15 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150412347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).