methyl N-(2-cyanocyclopropyl)benzenecarboximidate

C12H12N2O — CID 73015592

IUPACmethyl N-(2-cyanocyclopropyl)benzenecarboximidate
SMILESCO/C(=N\C1CC1C#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-
InChIKeyVMDMGWVQDNEYCS-OWBHPGMISA-N
MW200.24 g/mol
LogP1.99
Rot. Bonds2

About methyl N-(2-cyanocyclopropyl)benzenecarboximidate

methyl N-(2-cyanocyclopropyl)benzenecarboximidate (PubChem CID 73015592) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl N-(2-cyanocyclopropyl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl N-(2-cyanocyclopropyl)benzenecarboximidate
PubChem CID73015592
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Namemethyl N-(2-cyanocyclopropyl)benzenecarboximidate
SMILESCO/C(=N\C1CC1C#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-
InChIKeyVMDMGWVQDNEYCS-OWBHPGMISA-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-(2-cyanocyclopropyl)benzenecarboximidate?
The IUPAC name of methyl N-(2-cyanocyclopropyl)benzenecarboximidate (CID 73015592) is methyl N-(2-cyanocyclopropyl)benzenecarboximidate.
What is the SMILES notation for methyl N-(2-cyanocyclopropyl)benzenecarboximidate?
The canonical SMILES for methyl N-(2-cyanocyclopropyl)benzenecarboximidate is CO/C(=N\C1CC1C#N)c1ccccc1.
What is the InChIKey of methyl N-(2-cyanocyclopropyl)benzenecarboximidate?
The InChIKey is VMDMGWVQDNEYCS-OWBHPGMISA-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-.
What are the key properties of methyl N-(2-cyanocyclopropyl)benzenecarboximidate?
methyl N-(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-(2-cyanocyclopropyl)benzenecarboximidate is sourced from PubChem (CID 73015592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).