but-3-enyl 3-phenyl-2H-azirine-2-carboxylate

C13H13NO2 — CID 13131175

IUPACbut-3-enyl 3-phenyl-2H-azirine-2-carboxylate
SMILESC=CCCOC(=O)C1N=C1c1ccccc1
InChIInChI=1S/C13H13NO2/c1-2-3-9-16-13(15)12-11(14-12)10-7-5-4-6-8-10/h2,4-8,12H,1,3,9H2
InChIKeyAIKWCFCVLIEGAT-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.98
Rot. Bonds5

About but-3-enyl 3-phenyl-2H-azirine-2-carboxylate

but-3-enyl 3-phenyl-2H-azirine-2-carboxylate (PubChem CID 13131175) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is but-3-enyl 3-phenyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 3-phenyl-2H-azirine-2-carboxylate
PubChem CID13131175
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namebut-3-enyl 3-phenyl-2H-azirine-2-carboxylate
SMILESC=CCCOC(=O)C1N=C1c1ccccc1
InChIInChI=1S/C13H13NO2/c1-2-3-9-16-13(15)12-11(14-12)10-7-5-4-6-8-10/h2,4-8,12H,1,3,9H2
InChIKeyAIKWCFCVLIEGAT-UHFFFAOYSA-N
XLogP1.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl L-2-isothiocyanato-3-phenylpropionate
CID 7016580
Methyl 2-isothiocyanato-3-phenylpropanoate
CID 144305
Methyl (S)-2-Isocyanato-3-phenylpropionate
CID 1514293
Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
CID 6558897
Methyl 2-isocyano-3-phenylpropanoate
CID 2734779
4-benzyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 322725
3-phenyl-2H-azirine-2-carboxylic acid
CID 168273643
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
Ethyl N-(oxomethylidene)phenylalaninate
CID 12370705
Ethyl 2-isothiocyanato-3-phenylpropanoate
CID 526510
4-Benzyl-2-methyl-1,3-oxazol-5(4h)-one
CID 230424
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 3-phenyl-2H-azirine-2-carboxylate?
The IUPAC name of but-3-enyl 3-phenyl-2H-azirine-2-carboxylate (CID 13131175) is but-3-enyl 3-phenyl-2H-azirine-2-carboxylate.
What is the SMILES notation for but-3-enyl 3-phenyl-2H-azirine-2-carboxylate?
The canonical SMILES for but-3-enyl 3-phenyl-2H-azirine-2-carboxylate is C=CCCOC(=O)C1N=C1c1ccccc1.
What is the InChIKey of but-3-enyl 3-phenyl-2H-azirine-2-carboxylate?
The InChIKey is AIKWCFCVLIEGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-3-9-16-13(15)12-11(14-12)10-7-5-4-6-8-10/h2,4-8,12H,1,3,9H2.
What are the key properties of but-3-enyl 3-phenyl-2H-azirine-2-carboxylate?
but-3-enyl 3-phenyl-2H-azirine-2-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 3-phenyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 13131175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).