ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one

C12H24N2O — CID 90855082

IUPACethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
SMILESCC.CN/C(C)=C\C(=O)C1CCCN1C
InChIInChI=1S/C10H18N2O.C2H6/c1-8(11-2)7-10(13)9-5-4-6-12(9)3;1-2/h7,9,11H,4-6H2,1-3H3;1-2H3/b8-7-;
InChIKeyXFHMDNHARMMKQE-CFYXSCKTSA-N
MW212.34 g/mol
LogP1.80
Rot. Bonds3

About ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one

ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one (PubChem CID 90855082) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Nameethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
PubChem CID90855082
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Nameethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
SMILESCC.CN/C(C)=C\C(=O)C1CCCN1C
InChIInChI=1S/C10H18N2O.C2H6/c1-8(11-2)7-10(13)9-5-4-6-12(9)3;1-2/h7,9,11H,4-6H2,1-3H3;1-2H3/b8-7-;
InChIKeyXFHMDNHARMMKQE-CFYXSCKTSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.80
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 ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The IUPAC name of ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one (CID 90855082) is ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one.
What is the SMILES notation for ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The canonical SMILES for ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one is CC.CN/C(C)=C\C(=O)C1CCCN1C.
What is the InChIKey of ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The InChIKey is XFHMDNHARMMKQE-CFYXSCKTSA-N. The full InChI is InChI=1S/C10H18N2O.C2H6/c1-8(11-2)7-10(13)9-5-4-6-12(9)3;1-2/h7,9,11H,4-6H2,1-3H3;1-2H3/b8-7-;.
What are the key properties of ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one has a molecular weight of 212.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one is sourced from PubChem (CID 90855082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).