4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide

C12H17N3O7 — CID 87475313

IUPAC4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide
SMILESNC(=O)CCC(=O)NO.O=C(O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4.C4H8N2O3/c10-6-3-4-7(11)9(6)5-1-2-8(12)13;5-3(7)1-2-4(8)6-9/h3-4H,1-2,5H2,(H,12,13);9H,1-2H2,(H2,5,7)(H,6,8)
InChIKeyULPHNJQCJGGPNO-UHFFFAOYSA-N
MW315.28 g/mol
LogP-1.47
Rot. Bonds7

About 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide

4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide (PubChem CID 87475313) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide
PubChem CID87475313
Molecular FormulaC12H17N3O7
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide
SMILESNC(=O)CCC(=O)NO.O=C(O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4.C4H8N2O3/c10-6-3-4-7(11)9(6)5-1-2-8(12)13;5-3(7)1-2-4(8)6-9/h3-4H,1-2,5H2,(H,12,13);9H,1-2H2,(H2,5,7)(H,6,8)
InChIKeyULPHNJQCJGGPNO-UHFFFAOYSA-N
XLogP-1.47
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-1.47
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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Related Compounds

4-Maleimidobutyric Acid
CID 3404904
(2,5-Dioxopyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 11821930
4-(2,5-dioxopyrrol-1-yl)-N-hydroxybutanamide
CID 20274821
4-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
CID 57895402
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione
CID 66628189
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 69254513
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87930817
4-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxyamino]-4-oxobutanoic acid
CID 88038807
[2-(2,5-Dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate
CID 89054837
(4-Oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89253648
Amino 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90273773
4-[3-(2,5-Dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid
CID 118423956

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide (CID 87475313) is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide is NC(=O)CCC(=O)NO.O=C(O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide?
The InChIKey is ULPHNJQCJGGPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4.C4H8N2O3/c10-6-3-4-7(11)9(6)5-1-2-8(12)13;5-3(7)1-2-4(8)6-9/h3-4H,1-2,5H2,(H,12,13);9H,1-2H2,(H2,5,7)(H,6,8).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide?
4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide has a molecular weight of 315.28 g/mol, XLogP of -1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide is sourced from PubChem (CID 87475313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).