2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile

C13H18N2O2 — CID 82524085

IUPAC2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile
SMILESCOCCn1c(C(C)C)ccc(CC#N)c1=O
InChIInChI=1S/C13H18N2O2/c1-10(2)12-5-4-11(6-7-14)13(16)15(12)8-9-17-3/h4-5,10H,6,8-9H2,1-3H3
InChIKeyXKZGVVSPTKCVLU-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.68
Rot. Bonds5

About 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile

2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile (PubChem CID 82524085) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile
PubChem CID82524085
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile
SMILESCOCCn1c(C(C)C)ccc(CC#N)c1=O
InChIInChI=1S/C13H18N2O2/c1-10(2)12-5-4-11(6-7-14)13(16)15(12)8-9-17-3/h4-5,10H,6,8-9H2,1-3H3
InChIKeyXKZGVVSPTKCVLU-UHFFFAOYSA-N
XLogP1.68
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile (CID 82524085) is 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile is COCCn1c(C(C)C)ccc(CC#N)c1=O.
What is the InChIKey of 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile?
The InChIKey is XKZGVVSPTKCVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(2)12-5-4-11(6-7-14)13(16)15(12)8-9-17-3/h4-5,10H,6,8-9H2,1-3H3.
What are the key properties of 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile?
2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile is sourced from PubChem (CID 82524085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).