1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide

C8H12N4O5 — CID 174732201

IUPAC1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide
SMILESNC(=O)CCC(=O)NO.NN1C(=O)C=CC1=O
InChIInChI=1S/C4H8N2O3.C4H4N2O2/c5-3(7)1-2-4(8)6-9;5-6-3(7)1-2-4(6)8/h9H,1-2H2,(H2,5,7)(H,6,8);1-2H,5H2
InChIKeyOQGQIHIONDORJA-UHFFFAOYSA-N
MW244.21 g/mol
LogP-2.46
Rot. Bonds3

About 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide

1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide (PubChem CID 174732201) has the molecular formula C8H12N4O5 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide.

Molecular Properties

Compound Name1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide
PubChem CID174732201
Molecular FormulaC8H12N4O5
Molecular Weight244.21 g/mol
Exact Mass244.08
IUPAC Name1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide
SMILESNC(=O)CCC(=O)NO.NN1C(=O)C=CC1=O
InChIInChI=1S/C4H8N2O3.C4H4N2O2/c5-3(7)1-2-4(8)6-9;5-6-3(7)1-2-4(6)8/h9H,1-2H2,(H2,5,7)(H,6,8);1-2H,5H2
InChIKeyOQGQIHIONDORJA-UHFFFAOYSA-N
XLogP-2.46
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxybutanediamide;pyrrole-2,5-dione
CID 159614387
N'-(2,5-dioxopyrrol-1-yl)butanediamide
CID 172722233

Frequently Asked Questions

What is the IUPAC name of 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide?
The IUPAC name of 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide (CID 174732201) is 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide.
What is the SMILES notation for 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide?
The canonical SMILES for 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide is NC(=O)CCC(=O)NO.NN1C(=O)C=CC1=O.
What is the InChIKey of 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide?
The InChIKey is OQGQIHIONDORJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O3.C4H4N2O2/c5-3(7)1-2-4(8)6-9;5-6-3(7)1-2-4(6)8/h9H,1-2H2,(H2,5,7)(H,6,8);1-2H,5H2.
What are the key properties of 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide?
1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide has a molecular weight of 244.21 g/mol, XLogP of -2.46, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopyrrole-2,5-dione;N'-hydroxybutanediamide is sourced from PubChem (CID 174732201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).