ethyl 3-phenyl-2H-azirine-2-carboxylate

C11H11NO2 — CID 570795

IUPACethyl 3-phenyl-2H-azirine-2-carboxylate
SMILESCCOC(=O)C1N=C1c1ccccc1
InChIInChI=1S/C11H11NO2/c1-2-14-11(13)10-9(12-10)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3
InChIKeySEEMGHDWHNCWKZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.42
Rot. Bonds3

About ethyl 3-phenyl-2H-azirine-2-carboxylate

ethyl 3-phenyl-2H-azirine-2-carboxylate (PubChem CID 570795) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl 3-phenyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-2H-azirine-2-carboxylate
PubChem CID570795
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Nameethyl 3-phenyl-2H-azirine-2-carboxylate
SMILESCCOC(=O)C1N=C1c1ccccc1
InChIInChI=1S/C11H11NO2/c1-2-14-11(13)10-9(12-10)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3
InChIKeySEEMGHDWHNCWKZ-UHFFFAOYSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-chlorophenyl)-2H-azirine-2-carboxylate
CID 71574107
ethyl 4-oxo-2,6-diphenyl-3H-pyridine-3-carboxylate
CID 70373641
ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 101023445
ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 101023455
methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate
CID 121222827
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 101023452
ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate
CID 10935702
ethyl 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 23561154
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate
CID 71610298
3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate
CID 101355084

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2H-azirine-2-carboxylate?
The IUPAC name of ethyl 3-phenyl-2H-azirine-2-carboxylate (CID 570795) is ethyl 3-phenyl-2H-azirine-2-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-2H-azirine-2-carboxylate?
The canonical SMILES for ethyl 3-phenyl-2H-azirine-2-carboxylate is CCOC(=O)C1N=C1c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-2H-azirine-2-carboxylate?
The InChIKey is SEEMGHDWHNCWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-14-11(13)10-9(12-10)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-2H-azirine-2-carboxylate?
ethyl 3-phenyl-2H-azirine-2-carboxylate has a molecular weight of 189.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 570795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).