methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate

C13H14N2O2 — CID 107802149

IUPACmethyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cccc(C)c1C#N
InChIInChI=1S/C13H14N2O2/c1-9-4-3-5-11(10(9)8-14)15-7-6-12(15)13(16)17-2/h3-5,12H,6-7H2,1-2H3
InChIKeyPJUHEWGJQWMEKT-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.62
Rot. Bonds2

About methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate

methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate (PubChem CID 107802149) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate
PubChem CID107802149
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cccc(C)c1C#N
InChIInChI=1S/C13H14N2O2/c1-9-4-3-5-11(10(9)8-14)15-7-6-12(15)13(16)17-2/h3-5,12H,6-7H2,1-2H3
InChIKeyPJUHEWGJQWMEKT-UHFFFAOYSA-N
XLogP1.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate (CID 107802149) is methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1cccc(C)c1C#N.
What is the InChIKey of methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate?
The InChIKey is PJUHEWGJQWMEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-4-3-5-11(10(9)8-14)15-7-6-12(15)13(16)17-2/h3-5,12H,6-7H2,1-2H3.
What are the key properties of methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate?
methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate is sourced from PubChem (CID 107802149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).