1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate

C9H10N4O4 — CID 70981006

IUPAC1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc[nH]1.O=C(O)c1cnc[nH]1
InChIInChI=1S/C5H6N2O2.C4H4N2O2/c1-9-5(8)4-2-6-3-7-4;7-4(8)3-1-5-2-6-3/h2-3H,1H3,(H,6,7);1-2H,(H,5,6)(H,7,8)
InChIKeyJTWFKPVTBKBQSX-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.30
Rot. Bonds2

About 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate

1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate (PubChem CID 70981006) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate
PubChem CID70981006
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc[nH]1.O=C(O)c1cnc[nH]1
InChIInChI=1S/C5H6N2O2.C4H4N2O2/c1-9-5(8)4-2-6-3-7-4;7-4(8)3-1-5-2-6-3/h2-3H,1H3,(H,6,7);1-2H,(H,5,6)(H,7,8)
InChIKeyJTWFKPVTBKBQSX-UHFFFAOYSA-N
XLogP0.30
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate?
The IUPAC name of 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate (CID 70981006) is 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate?
The canonical SMILES for 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate is COC(=O)c1cnc[nH]1.O=C(O)c1cnc[nH]1.
What is the InChIKey of 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate?
The InChIKey is JTWFKPVTBKBQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2.C4H4N2O2/c1-9-5(8)4-2-6-3-7-4;7-4(8)3-1-5-2-6-3/h2-3H,1H3,(H,6,7);1-2H,(H,5,6)(H,7,8).
What are the key properties of 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate?
1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate has a molecular weight of 238.20 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 70981006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).