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

C10H15N3O — CID 20794234

IUPAC(E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
SMILESCC1CCN(/C(C#N)=C/N(C)C)C1=O
InChIInChI=1S/C10H15N3O/c1-8-4-5-13(10(8)14)9(6-11)7-12(2)3/h7-8H,4-5H2,1-3H3/b9-7+
InChIKeyAHJAOKGQLHSESE-VQHVLOKHSA-N
MW193.25 g/mol
LogP0.78
Rot. Bonds2

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

(E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile (PubChem CID 20794234) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
PubChem CID20794234
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name(E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
SMILESCC1CCN(/C(C#N)=C/N(C)C)C1=O
InChIInChI=1S/C10H15N3O/c1-8-4-5-13(10(8)14)9(6-11)7-12(2)3/h7-8H,4-5H2,1-3H3/b9-7+
InChIKeyAHJAOKGQLHSESE-VQHVLOKHSA-N
XLogP0.78
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile (CID 20794234) is (E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile is CC1CCN(/C(C#N)=C/N(C)C)C1=O.
What is the InChIKey of (E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile?
The InChIKey is AHJAOKGQLHSESE-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H15N3O/c1-8-4-5-13(10(8)14)9(6-11)7-12(2)3/h7-8H,4-5H2,1-3H3/b9-7+.
What are the key properties of (E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile has a molecular weight of 193.25 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(3-methyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 20794234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).