4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

C15H15NO — CID 87485232

IUPAC4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESC#CC1CN(C)C(=O)C1=C.Cc1cc2cc-2c1
InChIInChI=1S/C8H9NO.C7H6/c1-4-7-5-9(3)8(10)6(7)2;1-5-2-6-4-7(6)3-5/h1,7H,2,5H2,3H3;2-4H,1H3
InChIKeyQUBUWTFSZRBKRK-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.24
Rot. Bonds

About 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 87485232) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID87485232
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESC#CC1CN(C)C(=O)C1=C.Cc1cc2cc-2c1
InChIInChI=1S/C8H9NO.C7H6/c1-4-7-5-9(3)8(10)6(7)2;1-5-2-6-4-7(6)3-5/h1,7H,2,5H2,3H3;2-4H,1H3
InChIKeyQUBUWTFSZRBKRK-UHFFFAOYSA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.24
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

1-(2-Phenylethynyl)-2-pyrrolidinone
CID 85965448
1-[2-(4-Methylphenyl)ethynyl]pyrrolidin-2-one
CID 134859081
1-(4-Phenylbut-1-ynyl)pyrrolidin-2-one
CID 44474843
3-Ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 87485948
5-Phenyl-1-pyrrolidin-1-ylpent-2-en-4-yn-1-one
CID 141536062
4,4-Dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one
CID 176908618
4-Methyl-1-(2-phenylethynyl)pyrrolidin-2-one
CID 176908624
1-(5-Phenylpent-4-ynyl)pyrrolidin-2-one
CID 10751783
(3E)-1-methyl-3-[(E)-3-phenylprop-2-enylidene]pyrrolidin-2-one
CID 23651634
3,3-Dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one
CID 85965447
2-Ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one
CID 132532444
4-Ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one
CID 168501597

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (CID 87485232) is 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is C#CC1CN(C)C(=O)C1=C.Cc1cc2cc-2c1.
What is the InChIKey of 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is QUBUWTFSZRBKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C7H6/c1-4-7-5-9(3)8(10)6(7)2;1-5-2-6-4-7(6)3-5/h1,7H,2,5H2,3H3;2-4H,1H3.
What are the key properties of 4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
4-ethynyl-1-methyl-3-methylidenepyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 225.29 g/mol, XLogP of 2.24, 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;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 87485232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).