5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile

C11H11N3O — CID 53418340

IUPAC5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1N1CCCC1=O
InChIInChI=1S/C11H11N3O/c12-7-8-6-9(13)3-4-10(8)14-5-1-2-11(14)15/h3-4,6H,1-2,5,13H2
InChIKeyBVQRWDUEHGVMKL-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.27
Rot. Bonds1

About 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile

5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 53418340) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile
PubChem CID53418340
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1N1CCCC1=O
InChIInChI=1S/C11H11N3O/c12-7-8-6-9(13)3-4-10(8)14-5-1-2-11(14)15/h3-4,6H,1-2,5,13H2
InChIKeyBVQRWDUEHGVMKL-UHFFFAOYSA-N
XLogP1.27
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile (CID 53418340) is 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile is N#Cc1cc(N)ccc1N1CCCC1=O.
What is the InChIKey of 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is BVQRWDUEHGVMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c12-7-8-6-9(13)3-4-10(8)14-5-1-2-11(14)15/h3-4,6H,1-2,5,13H2.
What are the key properties of 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile?
5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 201.23 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 53418340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).