3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile

C14H16N2O — CID 117024335

IUPAC3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile
SMILESCC1(C)CN(c2cccc(C#N)c2)CCC1=O
InChIInChI=1S/C14H16N2O/c1-14(2)10-16(7-6-13(14)17)12-5-3-4-11(8-12)9-15/h3-5,8H,6-7,10H2,1-2H3
InChIKeyURLWZVVRFMPJID-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.36
Rot. Bonds1

About 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile

3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile (PubChem CID 117024335) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile
PubChem CID117024335
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile
SMILESCC1(C)CN(c2cccc(C#N)c2)CCC1=O
InChIInChI=1S/C14H16N2O/c1-14(2)10-16(7-6-13(14)17)12-5-3-4-11(8-12)9-15/h3-5,8H,6-7,10H2,1-2H3
InChIKeyURLWZVVRFMPJID-UHFFFAOYSA-N
XLogP2.36
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile?
The IUPAC name of 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile (CID 117024335) is 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile is CC1(C)CN(c2cccc(C#N)c2)CCC1=O.
What is the InChIKey of 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile?
The InChIKey is URLWZVVRFMPJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2)10-16(7-6-13(14)17)12-5-3-4-11(8-12)9-15/h3-5,8H,6-7,10H2,1-2H3.
What are the key properties of 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile?
3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile is sourced from PubChem (CID 117024335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).