3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile

C9H13N3O — CID 5151094

IUPAC3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile
SMILESCN(C)C=C(C#N)N1CCCC1=O
InChIInChI=1S/C9H13N3O/c1-11(2)7-8(6-10)12-5-3-4-9(12)13/h7H,3-5H2,1-2H3
InChIKeyGKLNBRBUHCCLOC-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.54
Rot. Bonds2

About 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile

3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile (PubChem CID 5151094) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile
PubChem CID5151094
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile
SMILESCN(C)C=C(C#N)N1CCCC1=O
InChIInChI=1S/C9H13N3O/c1-11(2)7-8(6-10)12-5-3-4-9(12)13/h7H,3-5H2,1-2H3
InChIKeyGKLNBRBUHCCLOC-UHFFFAOYSA-N
XLogP0.54
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.54
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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Related Compounds

1-Pyrrolidineacetonitrile, alpha-((dimethylamino)methylene)-2-oxo-
CID 6285032
1-Ethenylpyrrolidin-2-one;prop-2-enenitrile
CID 20525303
1-Prop-1-en-2-ylpyrrolidin-2-one
CID 13847892
(2Z)-3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile
CID 16411851
(E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
CID 20794231
(E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
CID 20794234
1-Ethenylpyrrolidin-2-one;2-methylprop-2-enenitrile
CID 67183262
Acetonitrile;1-ethenylpyrrolidin-2-one
CID 70006635
3-(Dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
CID 73710640
3-(Dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
CID 73710643
3-(2-Oxopyrrolidin-1-yl)prop-2-enenitrile
CID 74377397
Ethane;1-prop-1-en-2-ylpyrrolidin-2-one
CID 91169396

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile?
The IUPAC name of 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile (CID 5151094) is 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile?
The canonical SMILES for 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile is CN(C)C=C(C#N)N1CCCC1=O.
What is the InChIKey of 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile?
The InChIKey is GKLNBRBUHCCLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-11(2)7-8(6-10)12-5-3-4-9(12)13/h7H,3-5H2,1-2H3.
What are the key properties of 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile?
3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile has a molecular weight of 179.22 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-(2-oxopyrrolidin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 5151094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).