methyl 2-phenyloxaziridine-3-carboxylate

C9H9NO3 — CID 87926352

IUPACmethyl 2-phenyloxaziridine-3-carboxylate
SMILESCOC(=O)C1ON1c1ccccc1
InChIInChI=1S/C9H9NO3/c1-12-9(11)8-10(13-8)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyIEBXDVQJWHEHBA-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.94
Rot. Bonds2

About methyl 2-phenyloxaziridine-3-carboxylate

methyl 2-phenyloxaziridine-3-carboxylate (PubChem CID 87926352) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 2-phenyloxaziridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyloxaziridine-3-carboxylate
PubChem CID87926352
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl 2-phenyloxaziridine-3-carboxylate
SMILESCOC(=O)C1ON1c1ccccc1
InChIInChI=1S/C9H9NO3/c1-12-9(11)8-10(13-8)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyIEBXDVQJWHEHBA-UHFFFAOYSA-N
XLogP0.94
TPSA41.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyloxaziridine-3-carboxylate?
The IUPAC name of methyl 2-phenyloxaziridine-3-carboxylate (CID 87926352) is methyl 2-phenyloxaziridine-3-carboxylate.
What is the SMILES notation for methyl 2-phenyloxaziridine-3-carboxylate?
The canonical SMILES for methyl 2-phenyloxaziridine-3-carboxylate is COC(=O)C1ON1c1ccccc1.
What is the InChIKey of methyl 2-phenyloxaziridine-3-carboxylate?
The InChIKey is IEBXDVQJWHEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-12-9(11)8-10(13-8)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 2-phenyloxaziridine-3-carboxylate?
methyl 2-phenyloxaziridine-3-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyloxaziridine-3-carboxylate is sourced from PubChem (CID 87926352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).