4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile

C14H16N2O2 — CID 143322717

IUPAC4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile
SMILESCc1cc(OC2C(=O)NCC2(C)C)ccc1C#N
InChIInChI=1S/C14H16N2O2/c1-9-6-11(5-4-10(9)7-15)18-12-13(17)16-8-14(12,2)3/h4-6,12H,8H2,1-3H3,(H,16,17)
InChIKeyXTVMDLYOODAILE-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.77
Rot. Bonds2

About 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile

4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile (PubChem CID 143322717) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile
PubChem CID143322717
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile
SMILESCc1cc(OC2C(=O)NCC2(C)C)ccc1C#N
InChIInChI=1S/C14H16N2O2/c1-9-6-11(5-4-10(9)7-15)18-12-13(17)16-8-14(12,2)3/h4-6,12H,8H2,1-3H3,(H,16,17)
InChIKeyXTVMDLYOODAILE-UHFFFAOYSA-N
XLogP1.77
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile?
The IUPAC name of 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile (CID 143322717) is 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile?
The canonical SMILES for 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile is Cc1cc(OC2C(=O)NCC2(C)C)ccc1C#N.
What is the InChIKey of 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile?
The InChIKey is XTVMDLYOODAILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-6-11(5-4-10(9)7-15)18-12-13(17)16-8-14(12,2)3/h4-6,12H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile?
4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile has a molecular weight of 244.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-methylbenzonitrile is sourced from PubChem (CID 143322717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).