5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid

C12H11ClN2O2 — CID 62352145

IUPAC5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
SMILESCc1ncn(-c2ccc(Cl)cc2C(=O)O)c1C
InChIInChI=1S/C12H11ClN2O2/c1-7-8(2)15(6-14-7)11-4-3-9(13)5-10(11)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyXFXHBVROKNIZEN-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.84
Rot. Bonds2

About 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid

5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid (PubChem CID 62352145) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
PubChem CID62352145
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
SMILESCc1ncn(-c2ccc(Cl)cc2C(=O)O)c1C
InChIInChI=1S/C12H11ClN2O2/c1-7-8(2)15(6-14-7)11-4-3-9(13)5-10(11)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyXFXHBVROKNIZEN-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-2-methylphenyl)-5-methylimidazole-4-carboxylic acid
CID 82480999
3-(5-chloro-2-methylphenyl)-5-methylimidazole-4-carboxylic acid
CID 82480997
1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole
CID 107086042
2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid
CID 62649127
4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
CID 55210885
2-(4,5-dimethylimidazol-1-yl)pyridine-3-carboxylic acid
CID 62351244
1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone
CID 62871209
[5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone
CID 68919342
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline
CID 62351582
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethanol
CID 62911682

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid?
The IUPAC name of 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid (CID 62352145) is 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid?
The canonical SMILES for 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid is Cc1ncn(-c2ccc(Cl)cc2C(=O)O)c1C.
What is the InChIKey of 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid?
The InChIKey is XFXHBVROKNIZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-8(2)15(6-14-7)11-4-3-9(13)5-10(11)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid?
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid has a molecular weight of 250.69 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 62352145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).