2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid

C8H10N4O6 — CID 63913177

IUPAC2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N4O6/c13-7(10-18-4-8(14)15)1-2-11-3-6(9-5-11)12(16)17/h3,5H,1-2,4H2,(H,10,13)(H,14,15)
InChIKeyGLPLPPXHYQEXKP-UHFFFAOYSA-N
MW258.19 g/mol
LogP-0.69
Rot. Bonds7

About 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid

2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid (PubChem CID 63913177) has the molecular formula C8H10N4O6 and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid
PubChem CID63913177
Molecular FormulaC8H10N4O6
Molecular Weight258.19 g/mol
Exact Mass258.06
IUPAC Name2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N4O6/c13-7(10-18-4-8(14)15)1-2-11-3-6(9-5-11)12(16)17/h3,5H,1-2,4H2,(H,10,13)(H,14,15)
InChIKeyGLPLPPXHYQEXKP-UHFFFAOYSA-N
XLogP-0.69
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid?
The IUPAC name of 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid (CID 63913177) is 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid.
What is the SMILES notation for 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid?
The canonical SMILES for 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid is O=C(O)CONC(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid?
The InChIKey is GLPLPPXHYQEXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O6/c13-7(10-18-4-8(14)15)1-2-11-3-6(9-5-11)12(16)17/h3,5H,1-2,4H2,(H,10,13)(H,14,15).
What are the key properties of 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid?
2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid has a molecular weight of 258.19 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid is sourced from PubChem (CID 63913177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).