2-isocyanato-2,3-diphenyloxirane

C15H11NO2 — CID 134879698

IUPAC2-isocyanato-2,3-diphenyloxirane
SMILESO=C=NC1(c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C15H11NO2/c17-11-16-15(13-9-5-2-6-10-13)14(18-15)12-7-3-1-4-8-12/h1-10,14H
InChIKeyIYCNMPOWIGBAQL-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.95
Rot. Bonds3

About 2-isocyanato-2,3-diphenyloxirane

2-isocyanato-2,3-diphenyloxirane (PubChem CID 134879698) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-isocyanato-2,3-diphenyloxirane.

Molecular Properties

Compound Name2-isocyanato-2,3-diphenyloxirane
PubChem CID134879698
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name2-isocyanato-2,3-diphenyloxirane
SMILESO=C=NC1(c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C15H11NO2/c17-11-16-15(13-9-5-2-6-10-13)14(18-15)12-7-3-1-4-8-12/h1-10,14H
InChIKeyIYCNMPOWIGBAQL-UHFFFAOYSA-N
XLogP2.95
TPSA41.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.95
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'}

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Related Compounds

US8815951, Epoxide Hydrolase Inhibitor 3
CID 86766821
2-(m-Trifluoromethyl-phenyl)-2-oxiryl isocyanate
CID 129653160
2-Methyl-4,5-diphenyl-4,5-dihydrooxazole
CID 583045
2-Phenyl-2-oxiryl isocyanate
CID 91612488
2-Nitro-2,3-diphenyl-oxirane
CID 12246834
(4S,5R)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 12254965
(4R,5S)-2-methyl-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 12643448
CID 10470153
CID 10470153
methyl (1E)-2-methoxy-N-[methoxy(diphenyl)methyl]ethanimidate
CID 10851700
2-Isocyanato-3-phenyloxirane
CID 72779974
2-Isocyanato-2-(4-methylphenyl)-3-phenyloxirane
CID 134879712
2-Isocyanato-3-(4-methylphenyl)-2-phenyloxirane
CID 134879747

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2,3-diphenyloxirane?
The IUPAC name of 2-isocyanato-2,3-diphenyloxirane (CID 134879698) is 2-isocyanato-2,3-diphenyloxirane.
What is the SMILES notation for 2-isocyanato-2,3-diphenyloxirane?
The canonical SMILES for 2-isocyanato-2,3-diphenyloxirane is O=C=NC1(c2ccccc2)OC1c1ccccc1.
What is the InChIKey of 2-isocyanato-2,3-diphenyloxirane?
The InChIKey is IYCNMPOWIGBAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c17-11-16-15(13-9-5-2-6-10-13)14(18-15)12-7-3-1-4-8-12/h1-10,14H.
What are the key properties of 2-isocyanato-2,3-diphenyloxirane?
2-isocyanato-2,3-diphenyloxirane has a molecular weight of 237.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2,3-diphenyloxirane is sourced from PubChem (CID 134879698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).