ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one

C11H17NO — CID 143806884

IUPACethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one
SMILESC=C(C)/C=C1\C(=C)CNC1=O.CC
InChIInChI=1S/C9H11NO.C2H6/c1-6(2)4-8-7(3)5-10-9(8)11;1-2/h4H,1,3,5H2,2H3,(H,10,11);1-2H3/b8-4+;
InChIKeyASYUTSYVYFSIHW-ZFXMFRGYSA-N
MW179.26 g/mol
LogP2.20
Rot. Bonds1

About ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one

ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one (PubChem CID 143806884) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one.

Molecular Properties

Compound Nameethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one
PubChem CID143806884
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Nameethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one
SMILESC=C(C)/C=C1\C(=C)CNC1=O.CC
InChIInChI=1S/C9H11NO.C2H6/c1-6(2)4-8-7(3)5-10-9(8)11;1-2/h4H,1,3,5H2,2H3,(H,10,11);1-2H3/b8-4+;
InChIKeyASYUTSYVYFSIHW-ZFXMFRGYSA-N
XLogP2.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one?
The IUPAC name of ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one (CID 143806884) is ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one.
What is the SMILES notation for ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one?
The canonical SMILES for ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one is C=C(C)/C=C1\C(=C)CNC1=O.CC.
What is the InChIKey of ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one?
The InChIKey is ASYUTSYVYFSIHW-ZFXMFRGYSA-N. The full InChI is InChI=1S/C9H11NO.C2H6/c1-6(2)4-8-7(3)5-10-9(8)11;1-2/h4H,1,3,5H2,2H3,(H,10,11);1-2H3/b8-4+;.
What are the key properties of ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one?
ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-4-methylidene-3-(2-methylprop-2-enylidene)pyrrolidin-2-one is sourced from PubChem (CID 143806884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).