2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid

C13H14N2O4 — CID 68744850

IUPAC2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid
SMILESCN1C=CN(C)C1c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C13H14N2O4/c1-14-5-6-15(2)11(14)10-7-8(12(16)17)3-4-9(10)13(18)19/h3-7,11H,1-2H3,(H,16,17)(H,18,19)
InChIKeyIGPRLCQPJYIDRY-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.43
Rot. Bonds3

About 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid

2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid (PubChem CID 68744850) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid
PubChem CID68744850
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid
SMILESCN1C=CN(C)C1c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C13H14N2O4/c1-14-5-6-15(2)11(14)10-7-8(12(16)17)3-4-9(10)13(18)19/h3-7,11H,1-2H3,(H,16,17)(H,18,19)
InChIKeyIGPRLCQPJYIDRY-UHFFFAOYSA-N
XLogP1.43
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentylterephthalic acid
CID 174865784
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2-bromoterephthalic acid;dihydrochloride
CID 175123722
2-(2-hydroxypropan-2-yl)terephthalic acid
CID 23192267
carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
CID 88603711
(3S)-1,3-dimethyl-2-oxo-3H-indole-5-carboxylic acid
CID 98586131
1,3-dimethyl-2,3-dihydroindole-5-carboxylic acid
CID 20744133
tris(2-aminoterephthalic acid);iron
CID 146020005
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid
CID 124564050
4-carbamothioyl-2-methylbenzoic acid
CID 87194457
2-(1-tert-butylcyclopropyl)terephthalic acid
CID 67914061

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid?
The IUPAC name of 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid (CID 68744850) is 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid.
What is the SMILES notation for 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid?
The canonical SMILES for 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid is CN1C=CN(C)C1c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid?
The InChIKey is IGPRLCQPJYIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14-5-6-15(2)11(14)10-7-8(12(16)17)3-4-9(10)13(18)19/h3-7,11H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid?
2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid has a molecular weight of 262.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2H-imidazol-2-yl)terephthalic acid is sourced from PubChem (CID 68744850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).