4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one

C8H9NO — CID 87485233

IUPAC4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one
SMILESC#CC1CN(C)C(=O)C1=C
InChIInChI=1S/C8H9NO/c1-4-7-5-9(3)8(10)6(7)2/h1,7H,2,5H2,3H3
InChIKeyNYFVZJJMDRDSSO-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.26
Rot. Bonds

About 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one

4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one (PubChem CID 87485233) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one
PubChem CID87485233
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one
SMILESC#CC1CN(C)C(=O)C1=C
InChIInChI=1S/C8H9NO/c1-4-7-5-9(3)8(10)6(7)2/h1,7H,2,5H2,3H3
InChIKeyNYFVZJJMDRDSSO-UHFFFAOYSA-N
XLogP0.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 87485232
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CID 175616030
6-amino-2,4-dimethyl-2,3-dihydropyrazin-5-one
CID 141299460
1-cyclopropyl-4-methyl-3-methylidenepyrrolidin-2-one
CID 123897961
4-ethynyl-1-methylazetidin-2-one
CID 59755737
3-amino-1-methylazetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one (CID 87485233) is 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one is C#CC1CN(C)C(=O)C1=C.
What is the InChIKey of 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one?
The InChIKey is NYFVZJJMDRDSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-4-7-5-9(3)8(10)6(7)2/h1,7H,2,5H2,3H3.
What are the key properties of 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one?
4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one has a molecular weight of 135.17 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one is sourced from PubChem (CID 87485233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).