methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate

C12H12N2O — CID 11579309

IUPACmethyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate
SMILESCO/C(=N\[C@H]1C[C@H]1C#N)c1ccccc1
InChIInChI=1S/C12H12N2O/c1-15-12(9-5-3-2-4-6-9)14-11-7-10(11)8-13/h2-6,10-11H,7H2,1H3/b14-12-/t10-,11-/m0/s1
InChIKeyVMDMGWVQDNEYCS-PGBNPAEYSA-N
MW200.24 g/mol
LogP1.99
Rot. Bonds2

About methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate

methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate (PubChem CID 11579309) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate
PubChem CID11579309
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Namemethyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate
SMILESCO/C(=N\[C@H]1C[C@H]1C#N)c1ccccc1
InChIInChI=1S/C12H12N2O/c1-15-12(9-5-3-2-4-6-9)14-11-7-10(11)8-13/h2-6,10-11H,7H2,1H3/b14-12-/t10-,11-/m0/s1
InChIKeyVMDMGWVQDNEYCS-PGBNPAEYSA-N
XLogP1.99
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate?
The IUPAC name of methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate (CID 11579309) is methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate.
What is the SMILES notation for methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate?
The canonical SMILES for methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate is CO/C(=N\[C@H]1C[C@H]1C#N)c1ccccc1.
What is the InChIKey of methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate?
The InChIKey is VMDMGWVQDNEYCS-PGBNPAEYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-15-12(9-5-3-2-4-6-9)14-11-7-10(11)8-13/h2-6,10-11H,7H2,1H3/b14-12-/t10-,11-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate?
methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate has a molecular weight of 200.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-cyanocyclopropyl]benzenecarboximidate is sourced from PubChem (CID 11579309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).