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

C8H6N4O4 — CID 14960662

IUPAC2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ncc(C(=O)O)[nH]2)[nH]1
InChIInChI=1S/C8H6N4O4/c13-7(14)3-1-9-5(11-3)6-10-2-4(12-6)8(15)16/h1-2H,(H,9,11)(H,10,12)(H,13,14)(H,15,16)
InChIKeyVPQSUQCHNPDMTC-UHFFFAOYSA-N
MW222.16 g/mol
LogP0.20
Rot. Bonds3

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

2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 14960662) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid
PubChem CID14960662
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ncc(C(=O)O)[nH]2)[nH]1
InChIInChI=1S/C8H6N4O4/c13-7(14)3-1-9-5(11-3)6-10-2-4(12-6)8(15)16/h1-2H,(H,9,11)(H,10,12)(H,13,14)(H,15,16)
InChIKeyVPQSUQCHNPDMTC-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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Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid (CID 14960662) is 2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid is O=C(O)c1cnc(-c2ncc(C(=O)O)[nH]2)[nH]1.
What is the InChIKey of 2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is VPQSUQCHNPDMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c13-7(14)3-1-9-5(11-3)6-10-2-4(12-6)8(15)16/h1-2H,(H,9,11)(H,10,12)(H,13,14)(H,15,16).
What are the key properties of 2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid?
2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-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 2-(5-carboxy-1H-imidazol-2-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 14960662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).