ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone

C13H28N2O — CID 142187816

IUPACethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone
SMILESC=CC1NCCC1C(=O)CNC.CC.CC
InChIInChI=1S/C9H16N2O.2C2H6/c1-3-8-7(4-5-11-8)9(12)6-10-2;2*1-2/h3,7-8,10-11H,1,4-6H2,2H3;2*1-2H3
InChIKeyVKCXUIOMWMQYQD-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.99
Rot. Bonds4

About ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone

ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone (PubChem CID 142187816) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Nameethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone
PubChem CID142187816
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Nameethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone
SMILESC=CC1NCCC1C(=O)CNC.CC.CC
InChIInChI=1S/C9H16N2O.2C2H6/c1-3-8-7(4-5-11-8)9(12)6-10-2;2*1-2/h3,7-8,10-11H,1,4-6H2,2H3;2*1-2H3
InChIKeyVKCXUIOMWMQYQD-UHFFFAOYSA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone?
The IUPAC name of ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone (CID 142187816) is ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone.
What is the SMILES notation for ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone?
The canonical SMILES for ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone is C=CC1NCCC1C(=O)CNC.CC.CC.
What is the InChIKey of ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone?
The InChIKey is VKCXUIOMWMQYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.2C2H6/c1-3-8-7(4-5-11-8)9(12)6-10-2;2*1-2/h3,7-8,10-11H,1,4-6H2,2H3;2*1-2H3.
What are the key properties of ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone?
ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone has a molecular weight of 228.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethenylpyrrolidin-3-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 142187816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).