2-isocyanato-3-phenyloxirane

C9H7NO2 — CID 72779974

IUPAC2-isocyanato-3-phenyloxirane
SMILESO=C=NC1OC1c1ccccc1
InChIInChI=1S/C9H7NO2/c11-6-10-9-8(12-9)7-4-2-1-3-5-7/h1-5,8-9H
InChIKeyWDSUHHFSERNCDW-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.42
Rot. Bonds2

About 2-isocyanato-3-phenyloxirane

2-isocyanato-3-phenyloxirane (PubChem CID 72779974) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-isocyanato-3-phenyloxirane.

Molecular Properties

Compound Name2-isocyanato-3-phenyloxirane
PubChem CID72779974
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-isocyanato-3-phenyloxirane
SMILESO=C=NC1OC1c1ccccc1
InChIInChI=1S/C9H7NO2/c11-6-10-9-8(12-9)7-4-2-1-3-5-7/h1-5,8-9H
InChIKeyWDSUHHFSERNCDW-UHFFFAOYSA-N
XLogP1.42
TPSA41.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-isocyanato-3-phenyloxirane 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

Aminorex
CID 16630
Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
[(Isocyanatomethoxy)methyl]benzene
CID 59567465
((3-Isocyanatopropoxy)methyl)benzene
CID 115018505
ST50408270
CID 11863570
(1S,2S)-(+)-2-Benzyloxycyclopentyl isocyanate
CID 11863571
(1R,2R)-(-)-2-Benzyloxycyclopentyl isocyanate
CID 11863572
(1S,2S)-(+)-2-Benzyloxycyclohexyl isocyanate
CID 11863574
((4S,5S)-2-methyl-5-phenyl(1,3-oxazolin-4-yl))methoxymethane
CID 6732872
2-Methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12387932
4-(Methoxymethyl)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 103584
(R)-aminorex
CID 25809486

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-phenyloxirane?
The IUPAC name of 2-isocyanato-3-phenyloxirane (CID 72779974) is 2-isocyanato-3-phenyloxirane.
What is the SMILES notation for 2-isocyanato-3-phenyloxirane?
The canonical SMILES for 2-isocyanato-3-phenyloxirane is O=C=NC1OC1c1ccccc1.
What is the InChIKey of 2-isocyanato-3-phenyloxirane?
The InChIKey is WDSUHHFSERNCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-6-10-9-8(12-9)7-4-2-1-3-5-7/h1-5,8-9H.
What are the key properties of 2-isocyanato-3-phenyloxirane?
2-isocyanato-3-phenyloxirane has a molecular weight of 161.16 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-phenyloxirane is sourced from PubChem (CID 72779974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).