4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile

C14H16N2O — CID 91105938

IUPAC4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile
SMILESCC(C(=O)N1CCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O/c1-11(14(17)16-8-2-3-9-16)13-6-4-12(10-15)5-7-13/h4-7,11H,2-3,8-9H2,1H3
InChIKeyRAQKPUKBLXRVIY-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.28
Rot. Bonds2

About 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile

4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile (PubChem CID 91105938) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile
PubChem CID91105938
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile
SMILESCC(C(=O)N1CCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O/c1-11(14(17)16-8-2-3-9-16)13-6-4-12(10-15)5-7-13/h4-7,11H,2-3,8-9H2,1H3
InChIKeyRAQKPUKBLXRVIY-UHFFFAOYSA-N
XLogP2.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile?
The IUPAC name of 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile (CID 91105938) is 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile.
What is the SMILES notation for 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile?
The canonical SMILES for 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile is CC(C(=O)N1CCCC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile?
The InChIKey is RAQKPUKBLXRVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-11(14(17)16-8-2-3-9-16)13-6-4-12(10-15)5-7-13/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile?
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile is sourced from PubChem (CID 91105938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).