(E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane

C11H19N3O — CID 145196938

IUPAC(E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane
SMILESCC.N#CC1CCCN1C/C=C/C(N)=O
InChIInChI=1S/C9H13N3O.C2H6/c10-7-8-3-1-5-12(8)6-2-4-9(11)13;1-2/h2,4,8H,1,3,5-6H2,(H2,11,13);1-2H3/b4-2+;
InChIKeyPIBZMBFUQJDSKX-VEELZWTKSA-N
MW209.29 g/mol
LogP1.04
Rot. Bonds3

About (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane

(E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane (PubChem CID 145196938) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane.

Molecular Properties

Compound Name(E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane
PubChem CID145196938
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name(E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane
SMILESCC.N#CC1CCCN1C/C=C/C(N)=O
InChIInChI=1S/C9H13N3O.C2H6/c10-7-8-3-1-5-12(8)6-2-4-9(11)13;1-2/h2,4,8H,1,3,5-6H2,(H2,11,13);1-2H3/b4-2+;
InChIKeyPIBZMBFUQJDSKX-VEELZWTKSA-N
XLogP1.04
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane?
The IUPAC name of (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane (CID 145196938) is (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane.
What is the SMILES notation for (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane?
The canonical SMILES for (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane is CC.N#CC1CCCN1C/C=C/C(N)=O.
What is the InChIKey of (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane?
The InChIKey is PIBZMBFUQJDSKX-VEELZWTKSA-N. The full InChI is InChI=1S/C9H13N3O.C2H6/c10-7-8-3-1-5-12(8)6-2-4-9(11)13;1-2/h2,4,8H,1,3,5-6H2,(H2,11,13);1-2H3/b4-2+;.
What are the key properties of (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane?
(E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane has a molecular weight of 209.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-cyanopyrrolidin-1-yl)but-2-enamide;ethane is sourced from PubChem (CID 145196938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).