2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile

C11H14N2O2 — CID 11298692

IUPAC2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile
SMILESC=C(C#N)C1C(C(C)=O)CCN1C(C)=O
InChIInChI=1S/C11H14N2O2/c1-7(6-12)11-10(8(2)14)4-5-13(11)9(3)15/h10-11H,1,4-5H2,2-3H3
InChIKeyQNAWBKUWQLTYPV-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.89
Rot. Bonds2

About 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile

2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile (PubChem CID 11298692) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile
PubChem CID11298692
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile
SMILESC=C(C#N)C1C(C(C)=O)CCN1C(C)=O
InChIInChI=1S/C11H14N2O2/c1-7(6-12)11-10(8(2)14)4-5-13(11)9(3)15/h10-11H,1,4-5H2,2-3H3
InChIKeyQNAWBKUWQLTYPV-UHFFFAOYSA-N
XLogP0.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile (CID 11298692) is 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile is C=C(C#N)C1C(C(C)=O)CCN1C(C)=O.
What is the InChIKey of 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile?
The InChIKey is QNAWBKUWQLTYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7(6-12)11-10(8(2)14)4-5-13(11)9(3)15/h10-11H,1,4-5H2,2-3H3.
What are the key properties of 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile?
2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile has a molecular weight of 206.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diacetylpyrrolidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 11298692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).