2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile

C15H18N2O3 — CID 13439532

IUPAC2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile
SMILESCOc1cc(CC#N)c(N2CCCCC2=O)cc1OC
InChIInChI=1S/C15H18N2O3/c1-19-13-9-11(6-7-16)12(10-14(13)20-2)17-8-4-3-5-15(17)18/h9-10H,3-6,8H2,1-2H3
InChIKeyCOPRDNBWDLHRPR-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.29
Rot. Bonds4

About 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile

2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile (PubChem CID 13439532) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile
PubChem CID13439532
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile
SMILESCOc1cc(CC#N)c(N2CCCCC2=O)cc1OC
InChIInChI=1S/C15H18N2O3/c1-19-13-9-11(6-7-16)12(10-14(13)20-2)17-8-4-3-5-15(17)18/h9-10H,3-6,8H2,1-2H3
InChIKeyCOPRDNBWDLHRPR-UHFFFAOYSA-N
XLogP2.29
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile (CID 13439532) is 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile is COc1cc(CC#N)c(N2CCCCC2=O)cc1OC.
What is the InChIKey of 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile?
The InChIKey is COPRDNBWDLHRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-19-13-9-11(6-7-16)12(10-14(13)20-2)17-8-4-3-5-15(17)18/h9-10H,3-6,8H2,1-2H3.
What are the key properties of 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile?
2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethoxy-2-(2-oxopiperidin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 13439532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).