2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile

C9H15N3O — CID 106256838

IUPAC2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile
SMILESCC(C#N)CNC1CCN(C)C1=O
InChIInChI=1S/C9H15N3O/c1-7(5-10)6-11-8-3-4-12(2)9(8)13/h7-8,11H,3-4,6H2,1-2H3
InChIKeyCFLSHFVJTXNKFA-UHFFFAOYSA-N
MW181.24 g/mol
LogP-0.03
Rot. Bonds3

About 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile

2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile (PubChem CID 106256838) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile
PubChem CID106256838
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile
SMILESCC(C#N)CNC1CCN(C)C1=O
InChIInChI=1S/C9H15N3O/c1-7(5-10)6-11-8-3-4-12(2)9(8)13/h7-8,11H,3-4,6H2,1-2H3
InChIKeyCFLSHFVJTXNKFA-UHFFFAOYSA-N
XLogP-0.03
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile?
The IUPAC name of 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile (CID 106256838) is 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile is CC(C#N)CNC1CCN(C)C1=O.
What is the InChIKey of 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile?
The InChIKey is CFLSHFVJTXNKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7(5-10)6-11-8-3-4-12(2)9(8)13/h7-8,11H,3-4,6H2,1-2H3.
What are the key properties of 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile?
2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile has a molecular weight of 181.24 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanenitrile is sourced from PubChem (CID 106256838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).