carboxy 2-amino-1H-imidazole-5-carboxylate

C5H5N3O4 — CID 91334238

IUPACcarboxy 2-amino-1H-imidazole-5-carboxylate
SMILESNc1ncc(C(=O)OC(=O)O)[nH]1
InChIInChI=1S/C5H5N3O4/c6-4-7-1-2(8-4)3(9)12-5(10)11/h1H,(H,10,11)(H3,6,7,8)
InChIKeyWJYVRSVBAFTLCJ-UHFFFAOYSA-N
MW171.11 g/mol
LogP-0.17
Rot. Bonds1

About carboxy 2-amino-1H-imidazole-5-carboxylate

carboxy 2-amino-1H-imidazole-5-carboxylate (PubChem CID 91334238) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is carboxy 2-amino-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namecarboxy 2-amino-1H-imidazole-5-carboxylate
PubChem CID91334238
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Namecarboxy 2-amino-1H-imidazole-5-carboxylate
SMILESNc1ncc(C(=O)OC(=O)O)[nH]1
InChIInChI=1S/C5H5N3O4/c6-4-7-1-2(8-4)3(9)12-5(10)11/h1H,(H,10,11)(H3,6,7,8)
InChIKeyWJYVRSVBAFTLCJ-UHFFFAOYSA-N
XLogP-0.17
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carboxy 2-amino-1H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carboxy 2-amino-1H-imidazole-5-carboxylate?
The IUPAC name of carboxy 2-amino-1H-imidazole-5-carboxylate (CID 91334238) is carboxy 2-amino-1H-imidazole-5-carboxylate.
What is the SMILES notation for carboxy 2-amino-1H-imidazole-5-carboxylate?
The canonical SMILES for carboxy 2-amino-1H-imidazole-5-carboxylate is Nc1ncc(C(=O)OC(=O)O)[nH]1.
What is the InChIKey of carboxy 2-amino-1H-imidazole-5-carboxylate?
The InChIKey is WJYVRSVBAFTLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c6-4-7-1-2(8-4)3(9)12-5(10)11/h1H,(H,10,11)(H3,6,7,8).
What are the key properties of carboxy 2-amino-1H-imidazole-5-carboxylate?
carboxy 2-amino-1H-imidazole-5-carboxylate has a molecular weight of 171.11 g/mol, XLogP of -0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 2-amino-1H-imidazole-5-carboxylate is sourced from PubChem (CID 91334238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).