methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate

C11H10N2O2 — CID 100975708

IUPACmethyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate
SMILES[H]/N=C(\OC)[C@@]1(C#N)O[C@@H]1c1ccccc1
InChIInChI=1S/C11H10N2O2/c1-14-10(13)11(7-12)9(15-11)8-5-3-2-4-6-8/h2-6,9,13H,1H3/b13-10-/t9-,11+/m1/s1
InChIKeyAKHXXQGCIWTODK-GIWCNJTOSA-N
MW202.21 g/mol
LogP1.64
Rot. Bonds2

About methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate

methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate (PubChem CID 100975708) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate
PubChem CID100975708
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namemethyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate
SMILES[H]/N=C(\OC)[C@@]1(C#N)O[C@@H]1c1ccccc1
InChIInChI=1S/C11H10N2O2/c1-14-10(13)11(7-12)9(15-11)8-5-3-2-4-6-8/h2-6,9,13H,1H3/b13-10-/t9-,11+/m1/s1
InChIKeyAKHXXQGCIWTODK-GIWCNJTOSA-N
XLogP1.64
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.64
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 (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate
CID 15416202
(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile
CID 51031994
methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate
CID 102134146
(1S,3S,5R,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 7106917
(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131433
(1R,3S,5S,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124767101
methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
CID 177388326
benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate
CID 15506731
2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile
CID 95166670
(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124577342
(1R,4S,5S,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 23306827
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate?
The IUPAC name of methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate (CID 100975708) is methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate.
What is the SMILES notation for methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate?
The canonical SMILES for methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate is [H]/N=C(\OC)[C@@]1(C#N)O[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate?
The InChIKey is AKHXXQGCIWTODK-GIWCNJTOSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-14-10(13)11(7-12)9(15-11)8-5-3-2-4-6-8/h2-6,9,13H,1H3/b13-10-/t9-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate?
methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate has a molecular weight of 202.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate is sourced from PubChem (CID 100975708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).