[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid

C9H11N3O5 — CID 68634628

IUPAC[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid
SMILESO=C(O)NNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11N3O5/c13-6(10-11-9(16)17)2-1-5-12-7(14)3-4-8(12)15/h3-4,11H,1-2,5H2,(H,10,13)(H,16,17)
InChIKeyDOEYRALGZKVTHX-UHFFFAOYSA-N
MW241.20 g/mol
LogP-1.01
Rot. Bonds4

About [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid

[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid (PubChem CID 68634628) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid
PubChem CID68634628
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid
SMILESO=C(O)NNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11N3O5/c13-6(10-11-9(16)17)2-1-5-12-7(14)3-4-8(12)15/h3-4,11H,1-2,5H2,(H,10,13)(H,16,17)
InChIKeyDOEYRALGZKVTHX-UHFFFAOYSA-N
XLogP-1.01
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid 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 [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid (CID 68634628) is [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid is O=C(O)NNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid?
The InChIKey is DOEYRALGZKVTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c13-6(10-11-9(16)17)2-1-5-12-7(14)3-4-8(12)15/h3-4,11H,1-2,5H2,(H,10,13)(H,16,17).
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid?
[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid has a molecular weight of 241.20 g/mol, XLogP of -1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamic acid is sourced from PubChem (CID 68634628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).