2-isocyanato-2-methyl-3-phenyloxirane

C10H9NO2 — CID 134895301

IUPAC2-isocyanato-2-methyl-3-phenyloxirane
SMILESCC1(N=C=O)OC1c1ccccc1
InChIInChI=1S/C10H9NO2/c1-10(11-7-12)9(13-10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyYPKLNSXWOAFKNF-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.81
Rot. Bonds2

About 2-isocyanato-2-methyl-3-phenyloxirane

2-isocyanato-2-methyl-3-phenyloxirane (PubChem CID 134895301) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-isocyanato-2-methyl-3-phenyloxirane.

Molecular Properties

Compound Name2-isocyanato-2-methyl-3-phenyloxirane
PubChem CID134895301
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-isocyanato-2-methyl-3-phenyloxirane
SMILESCC1(N=C=O)OC1c1ccccc1
InChIInChI=1S/C10H9NO2/c1-10(11-7-12)9(13-10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyYPKLNSXWOAFKNF-UHFFFAOYSA-N
XLogP1.81
TPSA41.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.81
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

Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
[(Isocyanatomethoxy)methyl]benzene
CID 59567465
ST50408270
CID 11863570
(1S,2S)-(+)-2-Benzyloxycyclopentyl isocyanate
CID 11863571
(1R,2R)-(-)-2-Benzyloxycyclopentyl isocyanate
CID 11863572
(1S,2S)-(+)-2-Benzyloxycyclohexyl isocyanate
CID 11863574
(4R,5S)-4-Fluoromethyl-4,5-dihydro-2-methyl-5-phenyl-1,3-oxazole
CID 25020817
3-(4-Fluorophenyl)-2-methyl-2-nitrooxirane
CID 78158671
2-Ethyl-3-(4-fluorophenyl)-2-nitrooxirane
CID 78158956
((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
2-Ethyl-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12755427

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-methyl-3-phenyloxirane?
The IUPAC name of 2-isocyanato-2-methyl-3-phenyloxirane (CID 134895301) is 2-isocyanato-2-methyl-3-phenyloxirane.
What is the SMILES notation for 2-isocyanato-2-methyl-3-phenyloxirane?
The canonical SMILES for 2-isocyanato-2-methyl-3-phenyloxirane is CC1(N=C=O)OC1c1ccccc1.
What is the InChIKey of 2-isocyanato-2-methyl-3-phenyloxirane?
The InChIKey is YPKLNSXWOAFKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-10(11-7-12)9(13-10)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of 2-isocyanato-2-methyl-3-phenyloxirane?
2-isocyanato-2-methyl-3-phenyloxirane has a molecular weight of 175.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-methyl-3-phenyloxirane is sourced from PubChem (CID 134895301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).