2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide

C10H13N3O7 — CID 175240210

IUPAC2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide
SMILESNC(=O)CCC(=O)NO.O=C(O)CN1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO4.C4H8N2O3/c8-4-1-2-5(9)7(4)3-6(10)11;5-3(7)1-2-4(8)6-9/h1-2H,3H2,(H,10,11);9H,1-2H2,(H2,5,7)(H,6,8)
InChIKeyZVYABNOFMBPPTF-UHFFFAOYSA-N
MW287.23 g/mol
LogP-2.25
Rot. Bonds5

About 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide

2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide (PubChem CID 175240210) has the molecular formula C10H13N3O7 and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide
PubChem CID175240210
Molecular FormulaC10H13N3O7
Molecular Weight287.23 g/mol
Exact Mass287.08
IUPAC Name2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide
SMILESNC(=O)CCC(=O)NO.O=C(O)CN1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO4.C4H8N2O3/c8-4-1-2-5(9)7(4)3-6(10)11;5-3(7)1-2-4(8)6-9/h1-2H,3H2,(H,10,11);9H,1-2H2,(H2,5,7)(H,6,8)
InChIKeyZVYABNOFMBPPTF-UHFFFAOYSA-N
XLogP-2.25
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide (CID 175240210) is 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide is NC(=O)CCC(=O)NO.O=C(O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide?
The InChIKey is ZVYABNOFMBPPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4.C4H8N2O3/c8-4-1-2-5(9)7(4)3-6(10)11;5-3(7)1-2-4(8)6-9/h1-2H,3H2,(H,10,11);9H,1-2H2,(H2,5,7)(H,6,8).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide?
2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide has a molecular weight of 287.23 g/mol, XLogP of -2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide is sourced from PubChem (CID 175240210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).