1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate

C9H10N4O4 — CID 68543177

IUPAC1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc[nH]1.O=C(O)c1ncc[nH]1
InChIInChI=1S/C5H6N2O2.C4H4N2O2/c1-9-5(8)4-2-6-3-7-4;7-4(8)3-5-1-2-6-3/h2-3H,1H3,(H,6,7);1-2H,(H,5,6)(H,7,8)
InChIKeyNSRWNJYZWFHRNT-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.30
Rot. Bonds2

About 1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate

1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate (PubChem CID 68543177) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate
PubChem CID68543177
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc[nH]1.O=C(O)c1ncc[nH]1
InChIInChI=1S/C5H6N2O2.C4H4N2O2/c1-9-5(8)4-2-6-3-7-4;7-4(8)3-5-1-2-6-3/h2-3H,1H3,(H,6,7);1-2H,(H,5,6)(H,7,8)
InChIKeyNSRWNJYZWFHRNT-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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Related Compounds

1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate
CID 70981006
methyl 1H-imidazole-5-carboxylate;hydrochloride
CID 45116490
azane;cobalt;1H-imidazole-2-carboxylic acid
CID 175883152
1H-imidazole-5-carboxylic acid;dihydrate
CID 140542846
bis(1H-imidazole-5-carboxylic acid);manganese
CID 134691385
methyl 2-(1H-imidazol-5-yl)-2-oxoacetate
CID 131591777
methyl 2-(1H-imidazole-5-carbonylamino)-2-phenylacetate
CID 64539915
ethyl 1H-imidazole-5-carboxylate;molecular hydrogen
CID 164601521
1H-imidazole-2-carboxylic acid;tetradecylphosphane
CID 173201174
N-(3-methoxypropyl)-1H-imidazole-5-carboxamide
CID 110684258
1H-imidazole-5-carbohydrazide;hydrochloride
CID 141069695
butyl 1H-imidazole-5-carboxylate
CID 22988126

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate?
The IUPAC name of 1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate (CID 68543177) is 1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for 1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate?
The canonical SMILES for 1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate is COC(=O)c1cnc[nH]1.O=C(O)c1ncc[nH]1.
What is the InChIKey of 1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate?
The InChIKey is NSRWNJYZWFHRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2.C4H4N2O2/c1-9-5(8)4-2-6-3-7-4;7-4(8)3-5-1-2-6-3/h2-3H,1H3,(H,6,7);1-2H,(H,5,6)(H,7,8).
What are the key properties of 1H-imidazole-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate?
1H-imidazole-2-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-2-carboxylic acid;methyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 68543177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).