5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid

C14H14N2O4 — CID 122560785

IUPAC5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid
SMILESCC(C)n1ccnc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H14N2O4/c1-8(2)16-4-3-15-12(16)9-5-10(13(17)18)7-11(6-9)14(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyAOZFBQSXLIWEAX-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.53
Rot. Bonds4

About 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid

5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 122560785) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID122560785
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid
SMILESCC(C)n1ccnc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H14N2O4/c1-8(2)16-4-3-15-12(16)9-5-10(13(17)18)7-11(6-9)14(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyAOZFBQSXLIWEAX-UHFFFAOYSA-N
XLogP2.53
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-methylimidazol-2-yl)benzene-1,3-dicarboxylic acid
CID 68746117
2-phenyl-1-propan-2-ylimidazole
CID 12997870
3-chloro-5-(1-methylimidazol-2-yl)benzoic acid
CID 107957248
benzene-1,2,4-tricarboxylic acid;tris(1-(2-phenylimidazol-1-yl)ethanamine)
CID 175423042
[(2R)-2-phenylpyrrolidin-1-yl]-[3-(1-propan-2-ylimidazol-2-yl)phenyl]methanone
CID 125167205
2-[2-(3,5-difluorophenyl)imidazol-1-yl]propanamide
CID 82559835
N-[(2R)-2-hydroxy-2-phenylethyl]-N-methyl-3-(1-propan-2-ylimidazol-2-yl)benzamide
CID 125165527
3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid
CID 167949777
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(1-propan-2-ylimidazol-2-yl)benzamide
CID 118784183
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
2-(2-phenylimidazol-1-yl)butanoic acid
CID 61069183
3-(2-phenylimidazol-1-yl)butanoic acid
CID 53211630

Frequently Asked Questions

What is the IUPAC name of 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid (CID 122560785) is 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid is CC(C)n1ccnc1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is AOZFBQSXLIWEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8(2)16-4-3-15-12(16)9-5-10(13(17)18)7-11(6-9)14(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid?
5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-propan-2-ylimidazol-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 122560785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).