methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate

C11H12N2O2 — CID 45479905

IUPACmethyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccnc1C#N
InChIInChI=1S/C11H12N2O2/c1-11(2,10(14)15-3)8-5-4-6-13-9(8)7-12/h4-6H,1-3H3
InChIKeyVJTOAUNPHPPTJZ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.40
Rot. Bonds2

About methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate

methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate (PubChem CID 45479905) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate
PubChem CID45479905
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccnc1C#N
InChIInChI=1S/C11H12N2O2/c1-11(2,10(14)15-3)8-5-4-6-13-9(8)7-12/h4-6H,1-3H3
InChIKeyVJTOAUNPHPPTJZ-UHFFFAOYSA-N
XLogP1.40
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate (CID 45479905) is methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate is COC(=O)C(C)(C)c1cccnc1C#N.
What is the InChIKey of methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate?
The InChIKey is VJTOAUNPHPPTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-11(2,10(14)15-3)8-5-4-6-13-9(8)7-12/h4-6H,1-3H3.
What are the key properties of methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate?
methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate has a molecular weight of 204.23 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-3-pyridinyl)-2-methylpropanoate is sourced from PubChem (CID 45479905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).