methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate

C12H12N2O2 — CID 15416202

IUPACmethyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate
SMILES[H]/N=C(\OC)[C@]1(C#N)O[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)10-12(7-13,16-10)11(14)15-2/h3-6,10,14H,1-2H3/b14-11-/t10-,12-/m1/s1
InChIKeyMSEJZTKXOYGRML-ANHQAILBSA-N
MW216.24 g/mol
LogP1.95
Rot. Bonds2

About methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate

methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate (PubChem CID 15416202) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate
PubChem CID15416202
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate
SMILES[H]/N=C(\OC)[C@]1(C#N)O[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)10-12(7-13,16-10)11(14)15-2/h3-6,10,14H,1-2H3/b14-11-/t10-,12-/m1/s1
InChIKeyMSEJZTKXOYGRML-ANHQAILBSA-N
XLogP1.95
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate
CID 100975708
3-(4-methylphenyl)oxirane-2,2-dicarbonitrile
CID 10877791
benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate
CID 15506731
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
CID 177388326
2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile
CID 95166670
(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile
CID 51031994
methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate
CID 101238052
(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98350017
tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
CID 11450544
8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4632151
methyl 4-methylbenzenecarboximidate;hydrochloride
CID 13090219

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate?
The IUPAC name of methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate (CID 15416202) is methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate.
What is the SMILES notation for methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate?
The canonical SMILES for methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate is [H]/N=C(\OC)[C@]1(C#N)O[C@@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate?
The InChIKey is MSEJZTKXOYGRML-ANHQAILBSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)10-12(7-13,16-10)11(14)15-2/h3-6,10,14H,1-2H3/b14-11-/t10-,12-/m1/s1.
What are the key properties of methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate?
methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate has a molecular weight of 216.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate is sourced from PubChem (CID 15416202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).