2-isocyanato-1H-pyrrole

C5H4N2O — CID 23062270

IUPAC2-isocyanato-1H-pyrrole
SMILESO=C=Nc1ccc[nH]1
InChIInChI=1S/C5H4N2O/c8-4-7-5-2-1-3-6-5/h1-3,6H
InChIKeyBOWNIMPPLLBSTH-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.98
Rot. Bonds1

About 2-isocyanato-1H-pyrrole

2-isocyanato-1H-pyrrole (PubChem CID 23062270) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is 2-isocyanato-1H-pyrrole.

Molecular Properties

Compound Name2-isocyanato-1H-pyrrole
PubChem CID23062270
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Name2-isocyanato-1H-pyrrole
SMILESO=C=Nc1ccc[nH]1
InChIInChI=1S/C5H4N2O/c8-4-7-5-2-1-3-6-5/h1-3,6H
InChIKeyBOWNIMPPLLBSTH-UHFFFAOYSA-N
XLogP0.98
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-isocyanato-1H-pyrrole 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 2-isocyanato-1H-pyrrole?
The IUPAC name of 2-isocyanato-1H-pyrrole (CID 23062270) is 2-isocyanato-1H-pyrrole.
What is the SMILES notation for 2-isocyanato-1H-pyrrole?
The canonical SMILES for 2-isocyanato-1H-pyrrole is O=C=Nc1ccc[nH]1.
What is the InChIKey of 2-isocyanato-1H-pyrrole?
The InChIKey is BOWNIMPPLLBSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c8-4-7-5-2-1-3-6-5/h1-3,6H.
What are the key properties of 2-isocyanato-1H-pyrrole?
2-isocyanato-1H-pyrrole has a molecular weight of 108.10 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1H-pyrrole is sourced from PubChem (CID 23062270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).