3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide

C6H11N4O2+ — CID 135514104

IUPAC3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide
SMILESNc1c[n+](CCC(=O)NO)c[nH]1
InChIInChI=1S/C6H10N4O2/c7-5-3-10(4-8-5)2-1-6(11)9-12/h3-4H,1-2,7H2,(H2,9,11,12)/p+1
InChIKeyQWPXKSJKBIJFBY-UHFFFAOYSA-O
MW171.18 g/mol
LogP-1.22
Rot. Bonds3

About 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide

3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide (PubChem CID 135514104) has the molecular formula C6H11N4O2+ and a molecular weight of 171.18 g/mol. Its IUPAC name is 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide.

Molecular Properties

Compound Name3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide
PubChem CID135514104
Molecular FormulaC6H11N4O2+
Molecular Weight171.18 g/mol
Exact Mass171.09
IUPAC Name3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide
SMILESNc1c[n+](CCC(=O)NO)c[nH]1
InChIInChI=1S/C6H10N4O2/c7-5-3-10(4-8-5)2-1-6(11)9-12/h3-4H,1-2,7H2,(H2,9,11,12)/p+1
InChIKeyQWPXKSJKBIJFBY-UHFFFAOYSA-O
XLogP-1.22
TPSA95.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide 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 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide?
The IUPAC name of 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide (CID 135514104) is 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide.
What is the SMILES notation for 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide?
The canonical SMILES for 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide is Nc1c[n+](CCC(=O)NO)c[nH]1.
What is the InChIKey of 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide?
The InChIKey is QWPXKSJKBIJFBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N4O2/c7-5-3-10(4-8-5)2-1-6(11)9-12/h3-4H,1-2,7H2,(H2,9,11,12)/p+1.
What are the key properties of 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide?
3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide has a molecular weight of 171.18 g/mol, XLogP of -1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1H-imidazol-3-ium-3-yl)-N-hydroxypropanamide is sourced from PubChem (CID 135514104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).