3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride

C12H14ClN3O — CID 70287279

IUPAC3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(N)c1CN1CCCC1=O
InChIInChI=1S/C12H13N3O.ClH/c13-7-9-3-1-4-11(14)10(9)8-15-6-2-5-12(15)16;/h1,3-4H,2,5-6,8,14H2;1H
InChIKeyZGOABNWRWFSXKT-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.68
Rot. Bonds2

About 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride

3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride (PubChem CID 70287279) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride
PubChem CID70287279
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(N)c1CN1CCCC1=O
InChIInChI=1S/C12H13N3O.ClH/c13-7-9-3-1-4-11(14)10(9)8-15-6-2-5-12(15)16;/h1,3-4H,2,5-6,8,14H2;1H
InChIKeyZGOABNWRWFSXKT-UHFFFAOYSA-N
XLogP1.68
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.68
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 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride?
The IUPAC name of 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride (CID 70287279) is 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(N)c1CN1CCCC1=O.
What is the InChIKey of 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride?
The InChIKey is ZGOABNWRWFSXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.ClH/c13-7-9-3-1-4-11(14)10(9)8-15-6-2-5-12(15)16;/h1,3-4H,2,5-6,8,14H2;1H.
What are the key properties of 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride?
3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride has a molecular weight of 251.72 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70287279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).