5-amino-1-methoxycarbonylimidazole-4-carboxylic acid

C6H7N3O4 — CID 70335918

IUPAC5-amino-1-methoxycarbonylimidazole-4-carboxylic acid
SMILESCOC(=O)n1cnc(C(=O)O)c1N
InChIInChI=1S/C6H7N3O4/c1-13-6(12)9-2-8-3(4(9)7)5(10)11/h2H,7H2,1H3,(H,10,11)
InChIKeyPJLYNPBCYRCIRX-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.22
Rot. Bonds1

About 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid

5-amino-1-methoxycarbonylimidazole-4-carboxylic acid (PubChem CID 70335918) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-methoxycarbonylimidazole-4-carboxylic acid
PubChem CID70335918
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name5-amino-1-methoxycarbonylimidazole-4-carboxylic acid
SMILESCOC(=O)n1cnc(C(=O)O)c1N
InChIInChI=1S/C6H7N3O4/c1-13-6(12)9-2-8-3(4(9)7)5(10)11/h2H,7H2,1H3,(H,10,11)
InChIKeyPJLYNPBCYRCIRX-UHFFFAOYSA-N
XLogP-0.22
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid (CID 70335918) is 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid is COC(=O)n1cnc(C(=O)O)c1N.
What is the InChIKey of 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid?
The InChIKey is PJLYNPBCYRCIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-13-6(12)9-2-8-3(4(9)7)5(10)11/h2H,7H2,1H3,(H,10,11).
What are the key properties of 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid?
5-amino-1-methoxycarbonylimidazole-4-carboxylic acid has a molecular weight of 185.14 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methoxycarbonylimidazole-4-carboxylic acid is sourced from PubChem (CID 70335918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).