4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid

C7H6N4O2 — CID 55279302

IUPAC4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1cnc[nH]1
InChIInChI=1S/C7H6N4O2/c12-7(13)6-5(10-3-11-6)4-1-8-2-9-4/h1-3H,(H,8,9)(H,10,11)(H,12,13)
InChIKeyRVODBSQMYBWLII-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.50
Rot. Bonds2

About 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid

4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 55279302) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid
PubChem CID55279302
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1cnc[nH]1
InChIInChI=1S/C7H6N4O2/c12-7(13)6-5(10-3-11-6)4-1-8-2-9-4/h1-3H,(H,8,9)(H,10,11)(H,12,13)
InChIKeyRVODBSQMYBWLII-UHFFFAOYSA-N
XLogP0.50
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid (CID 55279302) is 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]cnc1-c1cnc[nH]1.
What is the InChIKey of 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is RVODBSQMYBWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c12-7(13)6-5(10-3-11-6)4-1-8-2-9-4/h1-3H,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid?
4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 178.15 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 55279302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).