2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile

C9H12N2O2 — CID 130657533

IUPAC2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile
SMILESCC(C#N)C(=O)N1CCC(=O)CC1
InChIInChI=1S/C9H12N2O2/c1-7(6-10)9(13)11-4-2-8(12)3-5-11/h7H,2-5H2,1H3
InChIKeyIADWKBTYXSXWSL-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.34
Rot. Bonds1

About 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile

2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile (PubChem CID 130657533) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile
PubChem CID130657533
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile
SMILESCC(C#N)C(=O)N1CCC(=O)CC1
InChIInChI=1S/C9H12N2O2/c1-7(6-10)9(13)11-4-2-8(12)3-5-11/h7H,2-5H2,1H3
InChIKeyIADWKBTYXSXWSL-UHFFFAOYSA-N
XLogP0.34
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile?
The IUPAC name of 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile (CID 130657533) is 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile is CC(C#N)C(=O)N1CCC(=O)CC1.
What is the InChIKey of 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile?
The InChIKey is IADWKBTYXSXWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(6-10)9(13)11-4-2-8(12)3-5-11/h7H,2-5H2,1H3.
What are the key properties of 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile?
2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile has a molecular weight of 180.21 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile is sourced from PubChem (CID 130657533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).