1-isocyanatopyrrole-2,5-dione

C5H2N2O3 — CID 22001029

IUPAC1-isocyanatopyrrole-2,5-dione
SMILESO=C=NN1C(=O)C=CC1=O
InChIInChI=1S/C5H2N2O3/c8-3-6-7-4(9)1-2-5(7)10/h1-2H
InChIKeyOUASETNOWXPIHH-UHFFFAOYSA-N
MW138.08 g/mol
LogP-0.84
Rot. Bonds1

About 1-isocyanatopyrrole-2,5-dione

1-isocyanatopyrrole-2,5-dione (PubChem CID 22001029) has the molecular formula C5H2N2O3 and a molecular weight of 138.08 g/mol. Its IUPAC name is 1-isocyanatopyrrole-2,5-dione.

Molecular Properties

Compound Name1-isocyanatopyrrole-2,5-dione
PubChem CID22001029
Molecular FormulaC5H2N2O3
Molecular Weight138.08 g/mol
Exact Mass138.01
IUPAC Name1-isocyanatopyrrole-2,5-dione
SMILESO=C=NN1C(=O)C=CC1=O
InChIInChI=1S/C5H2N2O3/c8-3-6-7-4(9)1-2-5(7)10/h1-2H
InChIKeyOUASETNOWXPIHH-UHFFFAOYSA-N
XLogP-0.84
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.08
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-isocyanatopyrrole-2,5-dione 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 1-isocyanatopyrrole-2,5-dione?
The IUPAC name of 1-isocyanatopyrrole-2,5-dione (CID 22001029) is 1-isocyanatopyrrole-2,5-dione.
What is the SMILES notation for 1-isocyanatopyrrole-2,5-dione?
The canonical SMILES for 1-isocyanatopyrrole-2,5-dione is O=C=NN1C(=O)C=CC1=O.
What is the InChIKey of 1-isocyanatopyrrole-2,5-dione?
The InChIKey is OUASETNOWXPIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O3/c8-3-6-7-4(9)1-2-5(7)10/h1-2H.
What are the key properties of 1-isocyanatopyrrole-2,5-dione?
1-isocyanatopyrrole-2,5-dione has a molecular weight of 138.08 g/mol, XLogP of -0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatopyrrole-2,5-dione is sourced from PubChem (CID 22001029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).