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

C17H16N2O3 — CID 82099014

IUPACpropan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate
SMILESCC(C)OC(=O)Cn1c(-c2ccccc2)ccc(C#N)c1=O
InChIInChI=1S/C17H16N2O3/c1-12(2)22-16(20)11-19-15(13-6-4-3-5-7-13)9-8-14(10-18)17(19)21/h3-9,12H,11H2,1-2H3
InChIKeyJCQFIIPKHVNGPE-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.34
Rot. Bonds4

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

propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate (PubChem CID 82099014) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate
PubChem CID82099014
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namepropan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate
SMILESCC(C)OC(=O)Cn1c(-c2ccccc2)ccc(C#N)c1=O
InChIInChI=1S/C17H16N2O3/c1-12(2)22-16(20)11-19-15(13-6-4-3-5-7-13)9-8-14(10-18)17(19)21/h3-9,12H,11H2,1-2H3
InChIKeyJCQFIIPKHVNGPE-UHFFFAOYSA-N
XLogP2.34
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate?
The IUPAC name of propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate (CID 82099014) is propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate.
What is the SMILES notation for propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate?
The canonical SMILES for propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate is CC(C)OC(=O)Cn1c(-c2ccccc2)ccc(C#N)c1=O.
What is the InChIKey of propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate?
The InChIKey is JCQFIIPKHVNGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12(2)22-16(20)11-19-15(13-6-4-3-5-7-13)9-8-14(10-18)17(19)21/h3-9,12H,11H2,1-2H3.
What are the key properties of propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate?
propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate has a molecular weight of 296.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate is sourced from PubChem (CID 82099014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).