(E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile

C13H21N3O — CID 20794231

IUPAC(E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)N1CC(C)(C)C(C)(C)C1=O
InChIInChI=1S/C13H21N3O/c1-12(2)9-16(11(17)13(12,3)4)10(7-14)8-15(5)6/h8H,9H2,1-6H3/b10-8+
InChIKeyFZNSYENBQPWHMY-CSKARUKUSA-N
MW235.33 g/mol
LogP1.81
Rot. Bonds2

About (E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile

(E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile (PubChem CID 20794231) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
PubChem CID20794231
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)N1CC(C)(C)C(C)(C)C1=O
InChIInChI=1S/C13H21N3O/c1-12(2)9-16(11(17)13(12,3)4)10(7-14)8-15(5)6/h8H,9H2,1-6H3/b10-8+
InChIKeyFZNSYENBQPWHMY-CSKARUKUSA-N
XLogP1.81
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.81
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-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile (CID 20794231) is (E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile is CN(C)/C=C(\C#N)N1CC(C)(C)C(C)(C)C1=O.
What is the InChIKey of (E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile?
The InChIKey is FZNSYENBQPWHMY-CSKARUKUSA-N. The full InChI is InChI=1S/C13H21N3O/c1-12(2)9-16(11(17)13(12,3)4)10(7-14)8-15(5)6/h8H,9H2,1-6H3/b10-8+.
What are the key properties of (E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile has a molecular weight of 235.33 g/mol, XLogP of 1.81, 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-(3,3,4,4-tetramethyl-2-oxopyrrolidin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 20794231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).