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

C16H13NO2 — CID 134879712

IUPAC2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane
SMILESCc1ccc(C2(N=C=O)OC2c2ccccc2)cc1
InChIInChI=1S/C16H13NO2/c1-12-7-9-14(10-8-12)16(17-11-18)15(19-16)13-5-3-2-4-6-13/h2-10,15H,1H3
InChIKeyVUXBTUHUNYYFKC-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.26
Rot. Bonds3

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

2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane (PubChem CID 134879712) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane.

Molecular Properties

Compound Name2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane
PubChem CID134879712
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane
SMILESCc1ccc(C2(N=C=O)OC2c2ccccc2)cc1
InChIInChI=1S/C16H13NO2/c1-12-7-9-14(10-8-12)16(17-11-18)15(19-16)13-5-3-2-4-6-13/h2-10,15H,1H3
InChIKeyVUXBTUHUNYYFKC-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

(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
(2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
CID 100966292
(4R,5R)-4-(4-methylphenyl)-5-phenyl-1,3-dioxolan-2-one
CID 177461861
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
[3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate
CID 10101102
(3R)-2,2-bis(4-tert-butylphenyl)-3-phenyloxirane
CID 102401506
1-[1-(isocyanatomethyl)cyclopropyl]-4-methylbenzene
CID 82075292
4,4-dimethyl-5-(4-methylphenyl)-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 59887285
N-(4-methylphenyl)-N'-[2-[(2R,3R)-3-phenyloxiran-2-yl]phenyl]methanediimine
CID 102278189
1-(2-acetyl-3-phenyloxiran-2-yl)ethanone
CID 75183920

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane?
The IUPAC name of 2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane (CID 134879712) is 2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane.
What is the SMILES notation for 2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane?
The canonical SMILES for 2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane is Cc1ccc(C2(N=C=O)OC2c2ccccc2)cc1.
What is the InChIKey of 2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane?
The InChIKey is VUXBTUHUNYYFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-12-7-9-14(10-8-12)16(17-11-18)15(19-16)13-5-3-2-4-6-13/h2-10,15H,1H3.
What are the key properties of 2-isocyanato-2-(4-methylphenyl)-3-phenyloxirane?
2-isocyanato-2-(4-methylphenyl)-3-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-2-(4-methylphenyl)-3-phenyloxirane is sourced from PubChem (CID 134879712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).