5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid

C7H8N2O4 — CID 649109

IUPAC5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid
SMILESCCOC(=O)c1[nH]cnc1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-2-13-7(12)5-4(6(10)11)8-3-9-5/h3H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyMHQKPUKRHPFJAB-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.28
Rot. Bonds3

About 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid

5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid (PubChem CID 649109) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid
PubChem CID649109
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid
SMILESCCOC(=O)c1[nH]cnc1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-2-13-7(12)5-4(6(10)11)8-3-9-5/h3H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyMHQKPUKRHPFJAB-UHFFFAOYSA-N
XLogP0.28
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Imidazole-4,5-dicarboxylic acid
CID 68442
1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester
CID 76810
Ethyl 4-methyl-5-imidazolcarboxylate
CID 99200
4-Methyl-1H-imidazole-5-carboxylic acid
CID 73825
ethyl 4-amino-1H-imidazole-5-carboxylate
CID 343359
Diethyl 1H-imidazole-4,5-dicarboxylate
CID 350670
Ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 602009
dibutyl 1H-imidazole-4,5-dicarboxylate
CID 5100678
Dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate
CID 21947693
diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 2828838
Ethyl 4-fluoro-1H-imidazole-5-carboxylate
CID 574526
Methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate
CID 466070

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid (CID 649109) is 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid is CCOC(=O)c1[nH]cnc1C(=O)O.
What is the InChIKey of 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid?
The InChIKey is MHQKPUKRHPFJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-2-13-7(12)5-4(6(10)11)8-3-9-5/h3H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid?
5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 649109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).