2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane

C16H13NO2 — CID 134879747

IUPAC2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane
SMILESCc1ccc(C2OC2(N=C=O)c2ccccc2)cc1
InChIInChI=1S/C16H13NO2/c1-12-7-9-13(10-8-12)15-16(19-15,17-11-18)14-5-3-2-4-6-14/h2-10,15H,1H3
InChIKeyZVOHVRLTSRDQPW-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.26
Rot. Bonds3

About 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane

2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane (PubChem CID 134879747) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane.

Molecular Properties

Compound Name2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane
PubChem CID134879747
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane
SMILESCc1ccc(C2OC2(N=C=O)c2ccccc2)cc1
InChIInChI=1S/C16H13NO2/c1-12-7-9-13(10-8-12)15-16(19-15,17-11-18)14-5-3-2-4-6-14/h2-10,15H,1H3
InChIKeyZVOHVRLTSRDQPW-UHFFFAOYSA-N
XLogP3.26
TPSA41.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.26
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

2-Methyl-4,5-diphenyl-4,5-dihydrooxazole
CID 583045
2-Phenyl-2-oxiryl isocyanate
CID 91612488
(4R,5S)-2-methyl-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 12643448
2-Isocyanato-2,3-diphenyloxirane
CID 134879698
2-Isocyanato-2-(4-methylphenyl)-3-phenyloxirane
CID 134879712
2-Isocyanato-2-methyl-3-phenyloxirane
CID 134895301
(1-Ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene
CID 14066911
2-Fluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene
CID 117315343
2-Fluoro-4-(1-isocyanatocyclopropyl)-1-(methoxymethyl)benzene
CID 117315365
(1-Ethoxy-1-isocyanatobut-3-enyl)benzene
CID 19748767
1-[4-(1-Isocyanatoethyl)phenyl]ethyl cyanate
CID 132155672
4-[[4-(Methoxymethyl)phenyl]methyl]-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 151922628

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane?
The IUPAC name of 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane (CID 134879747) is 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane.
What is the SMILES notation for 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane?
The canonical SMILES for 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane is Cc1ccc(C2OC2(N=C=O)c2ccccc2)cc1.
What is the InChIKey of 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane?
The InChIKey is ZVOHVRLTSRDQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-12-7-9-13(10-8-12)15-16(19-15,17-11-18)14-5-3-2-4-6-14/h2-10,15H,1H3.
What are the key properties of 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane?
2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane has a molecular weight of 251.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-(4-methylphenyl)-2-phenyloxirane is sourced from PubChem (CID 134879747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).