2-isocyanato-2-phenyloxirane

C9H7NO2 — CID 91612488

IUPAC2-isocyanato-2-phenyloxirane
SMILESO=C=NC1(c2ccccc2)CO1
InChIInChI=1S/C9H7NO2/c11-7-10-9(6-12-9)8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyPTLAKNMXBGMVKC-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.21
Rot. Bonds2

About 2-isocyanato-2-phenyloxirane

2-isocyanato-2-phenyloxirane (PubChem CID 91612488) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-isocyanato-2-phenyloxirane.

Molecular Properties

Compound Name2-isocyanato-2-phenyloxirane
PubChem CID91612488
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-isocyanato-2-phenyloxirane
SMILESO=C=NC1(c2ccccc2)CO1
InChIInChI=1S/C9H7NO2/c11-7-10-9(6-12-9)8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyPTLAKNMXBGMVKC-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
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-(m-Trifluoromethyl-phenyl)-2-oxiryl isocyanate
CID 129653160
(2,2,2-Trifluoro-1-isocyanato-1-methoxyethyl)benzene
CID 14066908
[(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene
CID 14066909
2-Isocyanato-3-phenyloxirane
CID 72779974
2-Isocyanato-2,3-diphenyloxirane
CID 134879698
2-Isocyanato-2-(4-methylphenyl)-3-phenyloxirane
CID 134879712
2-Isocyanato-3-(4-methylphenyl)-2-phenyloxirane
CID 134879747
2-Isocyanato-2-methyl-3-phenyloxirane
CID 134895301
(1-Ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene
CID 14066911
1-Fluoro-2-(2-isocyanato-1-methoxyethyl)benzene
CID 105448741
1-Fluoro-4-(2-isocyanato-1-methoxyethyl)benzene
CID 105448742
1-Fluoro-3-(2-isocyanato-1-methoxyethyl)benzene
CID 105448743

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-phenyloxirane?
The IUPAC name of 2-isocyanato-2-phenyloxirane (CID 91612488) is 2-isocyanato-2-phenyloxirane.
What is the SMILES notation for 2-isocyanato-2-phenyloxirane?
The canonical SMILES for 2-isocyanato-2-phenyloxirane is O=C=NC1(c2ccccc2)CO1.
What is the InChIKey of 2-isocyanato-2-phenyloxirane?
The InChIKey is PTLAKNMXBGMVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-7-10-9(6-12-9)8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of 2-isocyanato-2-phenyloxirane?
2-isocyanato-2-phenyloxirane has a molecular weight of 161.16 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-phenyloxirane is sourced from PubChem (CID 91612488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).