1H-imidazole-2-carboxylic acid

C4H4N2O2 — CID 574321

IUPAC1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc[nH]1
InChIInChI=1S/C4H4N2O2/c7-4(8)3-5-1-2-6-3/h1-2H,(H,5,6)(H,7,8)
InChIKeyKYWMCFOWDYFYLV-UHFFFAOYSA-N
MW112.09 g/mol
LogP0.11
Rot. Bonds1

About 1H-imidazole-2-carboxylic acid

1H-imidazole-2-carboxylic acid (PubChem CID 574321) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is 1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1H-imidazole-2-carboxylic acid
PubChem CID574321
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc[nH]1
InChIInChI=1S/C4H4N2O2/c7-4(8)3-5-1-2-6-3/h1-2H,(H,5,6)(H,7,8)
InChIKeyKYWMCFOWDYFYLV-UHFFFAOYSA-N
XLogP0.11
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-2-carboxylic acid?
The IUPAC name of 1H-imidazole-2-carboxylic acid (CID 574321) is 1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 1H-imidazole-2-carboxylic acid?
The canonical SMILES for 1H-imidazole-2-carboxylic acid is O=C(O)c1ncc[nH]1.
What is the InChIKey of 1H-imidazole-2-carboxylic acid?
The InChIKey is KYWMCFOWDYFYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2/c7-4(8)3-5-1-2-6-3/h1-2H,(H,5,6)(H,7,8).
What are the key properties of 1H-imidazole-2-carboxylic acid?
1H-imidazole-2-carboxylic acid has a molecular weight of 112.09 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 574321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).