3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile

C12H22N4O — CID 20794225

IUPAC3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile
SMILESCC1CCC(=O)N1C(C#N)C(N(C)C)N(C)C
InChIInChI=1S/C12H22N4O/c1-9-6-7-11(17)16(9)10(8-13)12(14(2)3)15(4)5/h9-10,12H,6-7H2,1-5H3
InChIKeySRRGFCOAOCKILI-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.34
Rot. Bonds4

About 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile

3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile (PubChem CID 20794225) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile
PubChem CID20794225
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile
SMILESCC1CCC(=O)N1C(C#N)C(N(C)C)N(C)C
InChIInChI=1S/C12H22N4O/c1-9-6-7-11(17)16(9)10(8-13)12(14(2)3)15(4)5/h9-10,12H,6-7H2,1-5H3
InChIKeySRRGFCOAOCKILI-UHFFFAOYSA-N
XLogP0.34
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Diethylamino)ethyl]-5-methylpyrrolidin-2-one
CID 138963834
(5R)-1-(diethylaminomethyl)-5-methylpyrrolidin-2-one
CID 10442398
1-(2-n,n-Dimethylaminoethyl)-5-methyl-pyrrolidine-2-one
CID 59356937
Dimethyl-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-propylazanium
CID 59365544
Dimethyl-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-pentylazanium
CID 68724493
Trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium
CID 70332816
1-[(Dimethylamino)methyl]-5-methylpyrrolidin-2-one
CID 70332817
4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
CID 121275035
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 56013539
N-(2-cyanoethyl)-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methylpropanamide
CID 62886104
3-[2-[(Dimethylamino)methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 62889484
N-(2-cyanoethyl)-N-methyl-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propanamide
CID 79313572

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile?
The IUPAC name of 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile (CID 20794225) is 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile.
What is the SMILES notation for 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile?
The canonical SMILES for 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile is CC1CCC(=O)N1C(C#N)C(N(C)C)N(C)C.
What is the InChIKey of 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile?
The InChIKey is SRRGFCOAOCKILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9-6-7-11(17)16(9)10(8-13)12(14(2)3)15(4)5/h9-10,12H,6-7H2,1-5H3.
What are the key properties of 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile?
3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile has a molecular weight of 238.33 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(dimethylamino)-2-(2-methyl-5-oxopyrrolidin-1-yl)propanenitrile is sourced from PubChem (CID 20794225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).