5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid

C8H6N4O4 — CID 90717286

IUPAC5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2cnc(C(=O)O)[nH]2)[nH]1
InChIInChI=1S/C8H6N4O4/c13-7(14)5-9-1-3(11-5)4-2-10-6(12-4)8(15)16/h1-2H,(H,9,11)(H,10,12)(H,13,14)(H,15,16)
InChIKeyOHCLSCAJQATRFF-UHFFFAOYSA-N
MW222.16 g/mol
LogP0.20
Rot. Bonds3

About 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid

5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid (PubChem CID 90717286) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid
PubChem CID90717286
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2cnc(C(=O)O)[nH]2)[nH]1
InChIInChI=1S/C8H6N4O4/c13-7(14)5-9-1-3(11-5)4-2-10-6(12-4)8(15)16/h1-2H,(H,9,11)(H,10,12)(H,13,14)(H,15,16)
InChIKeyOHCLSCAJQATRFF-UHFFFAOYSA-N
XLogP0.20
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-sulfanyl-1H-imidazole-2-carboxylic acid
CID 70391529
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5-(4-fluoro-3-methylphenyl)-1H-imidazole-2-carboxylic acid
CID 82079702
5-(2,3-dihydro-1H-inden-5-yl)-1H-imidazole-2-carboxylic acid
CID 82081323
5-(2-methoxy-4,6-dimethylphenyl)-1H-imidazole-2-carboxylic acid
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5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid
CID 174389731
5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid
CID 116878557
5-(1-methylindol-3-yl)-1H-imidazole-2-carboxylic acid
CID 116884476
5-(5-hydroxy-1H-indol-3-yl)-1H-imidazole-2-carboxylic acid
CID 82386599
5-(2,4-dimethoxy-3-methylphenyl)-1H-imidazole-2-carboxylic acid
CID 116878527
5-(2-aminopropan-2-yl)-1H-imidazole-2-carboxylic acid
CID 115013543
5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid
CID 67437969

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid (CID 90717286) is 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid is O=C(O)c1ncc(-c2cnc(C(=O)O)[nH]2)[nH]1.
What is the InChIKey of 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid?
The InChIKey is OHCLSCAJQATRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c13-7(14)5-9-1-3(11-5)4-2-10-6(12-4)8(15)16/h1-2H,(H,9,11)(H,10,12)(H,13,14)(H,15,16).
What are the key properties of 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid?
5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid has a molecular weight of 222.16 g/mol, XLogP of 0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxy-1H-imidazol-5-yl)-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 90717286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).