2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile

C13H14N2O — CID 79019443

IUPAC2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
SMILESCc1cc(N2CCC(=O)CC2)ccc1C#N
InChIInChI=1S/C13H14N2O/c1-10-8-12(3-2-11(10)9-14)15-6-4-13(16)5-7-15/h2-3,8H,4-7H2,1H3
InChIKeyBVYIQIMDAHFCJP-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.04
Rot. Bonds1

About 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile

2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile (PubChem CID 79019443) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
PubChem CID79019443
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
SMILESCc1cc(N2CCC(=O)CC2)ccc1C#N
InChIInChI=1S/C13H14N2O/c1-10-8-12(3-2-11(10)9-14)15-6-4-13(16)5-7-15/h2-3,8H,4-7H2,1H3
InChIKeyBVYIQIMDAHFCJP-UHFFFAOYSA-N
XLogP2.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile?
The IUPAC name of 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile (CID 79019443) is 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile is Cc1cc(N2CCC(=O)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile?
The InChIKey is BVYIQIMDAHFCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10-8-12(3-2-11(10)9-14)15-6-4-13(16)5-7-15/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile?
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile is sourced from PubChem (CID 79019443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).