4-(cyanoamino)-1H-imidazole-5-carboxylic acid

C5H4N4O2 — CID 91135042

IUPAC4-(cyanoamino)-1H-imidazole-5-carboxylic acid
SMILESN#CNc1nc[nH]c1C(=O)O
InChIInChI=1S/C5H4N4O2/c6-1-7-4-3(5(10)11)8-2-9-4/h2,7H,(H,8,9)(H,10,11)
InChIKeyDDSVZTMRVQZBKG-UHFFFAOYSA-N
MW152.11 g/mol
LogP0.00
Rot. Bonds2

About 4-(cyanoamino)-1H-imidazole-5-carboxylic acid

4-(cyanoamino)-1H-imidazole-5-carboxylic acid (PubChem CID 91135042) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 4-(cyanoamino)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(cyanoamino)-1H-imidazole-5-carboxylic acid
PubChem CID91135042
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name4-(cyanoamino)-1H-imidazole-5-carboxylic acid
SMILESN#CNc1nc[nH]c1C(=O)O
InChIInChI=1S/C5H4N4O2/c6-1-7-4-3(5(10)11)8-2-9-4/h2,7H,(H,8,9)(H,10,11)
InChIKeyDDSVZTMRVQZBKG-UHFFFAOYSA-N
XLogP0.00
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanoamino)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(cyanoamino)-1H-imidazole-5-carboxylic acid (CID 91135042) is 4-(cyanoamino)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(cyanoamino)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(cyanoamino)-1H-imidazole-5-carboxylic acid is N#CNc1nc[nH]c1C(=O)O.
What is the InChIKey of 4-(cyanoamino)-1H-imidazole-5-carboxylic acid?
The InChIKey is DDSVZTMRVQZBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c6-1-7-4-3(5(10)11)8-2-9-4/h2,7H,(H,8,9)(H,10,11).
What are the key properties of 4-(cyanoamino)-1H-imidazole-5-carboxylic acid?
4-(cyanoamino)-1H-imidazole-5-carboxylic acid has a molecular weight of 152.11 g/mol, XLogP of 0.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanoamino)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 91135042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).