methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate

C12H14N2O3 — CID 82099542

IUPACmethyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate
SMILESCOC(=O)Cn1c(C(C)C)ccc(C#N)c1=O
InChIInChI=1S/C12H14N2O3/c1-8(2)10-5-4-9(6-13)12(16)14(10)7-11(15)17-3/h4-5,8H,7H2,1-3H3
InChIKeyMKEUVSAYUZQNAJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.02
Rot. Bonds3

About methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate

methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate (PubChem CID 82099542) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate
PubChem CID82099542
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate
SMILESCOC(=O)Cn1c(C(C)C)ccc(C#N)c1=O
InChIInChI=1S/C12H14N2O3/c1-8(2)10-5-4-9(6-13)12(16)14(10)7-11(15)17-3/h4-5,8H,7H2,1-3H3
InChIKeyMKEUVSAYUZQNAJ-UHFFFAOYSA-N
XLogP1.02
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate?
The IUPAC name of methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate (CID 82099542) is methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate?
The canonical SMILES for methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate is COC(=O)Cn1c(C(C)C)ccc(C#N)c1=O.
What is the InChIKey of methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate?
The InChIKey is MKEUVSAYUZQNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(2)10-5-4-9(6-13)12(16)14(10)7-11(15)17-3/h4-5,8H,7H2,1-3H3.
What are the key properties of methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate?
methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate has a molecular weight of 234.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)acetate is sourced from PubChem (CID 82099542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).