5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole

C11H6N2O4 — CID 83918372

IUPAC5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole
SMILESO=C=Nc1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C11H6N2O4/c14-5-12-11-4-9(17-13-11)7-1-2-8-10(3-7)16-6-15-8/h1-4H,6H2
InChIKeyRPUFSODUYOOMEA-UHFFFAOYSA-N
MW230.18 g/mol
LogP2.04
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole

5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole (PubChem CID 83918372) has the molecular formula C11H6N2O4 and a molecular weight of 230.18 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole
PubChem CID83918372
Molecular FormulaC11H6N2O4
Molecular Weight230.18 g/mol
Exact Mass230.03
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole
SMILESO=C=Nc1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C11H6N2O4/c14-5-12-11-4-9(17-13-11)7-1-2-8-10(3-7)16-6-15-8/h1-4H,6H2
InChIKeyRPUFSODUYOOMEA-UHFFFAOYSA-N
XLogP2.04
TPSA73.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine
CID 83919410
5-(1,3-benzodioxol-5-yl)-N-butyl-1,2-oxazole-3-carboxamide
CID 15994188
5-(1,3-benzodioxol-5-yl)-N-[(2R)-butan-2-yl]-1,2-oxazole-3-carboxamide
CID 41098515
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-methylacetamide
CID 50757777
5-(1,3-benzodioxol-5-yl)-N-pentyl-1,2-oxazole-3-carboxamide
CID 46087349
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]cyclopropanecarboxamide
CID 27370128
5-(1,3-benzodioxol-5-yl)-N-(2-ethylphenyl)-1,2-oxazole-3-carboxamide
CID 15988831
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanamine
CID 28808405
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-tert-butylacetamide
CID 20906168
3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole
CID 92571981
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 15988828
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 20906150

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole (CID 83918372) is 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole is O=C=Nc1cc(-c2ccc3c(c2)OCO3)on1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole?
The InChIKey is RPUFSODUYOOMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O4/c14-5-12-11-4-9(17-13-11)7-1-2-8-10(3-7)16-6-15-8/h1-4H,6H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole?
5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole has a molecular weight of 230.18 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-isocyanato-1,2-oxazole is sourced from PubChem (CID 83918372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).