5-ethynyl-1-methyl-3H-pyrrol-2-one

C7H7NO — CID 89446211

IUPAC5-ethynyl-1-methyl-3H-pyrrol-2-one
SMILESC#CC1=CCC(=O)N1C
InChIInChI=1S/C7H7NO/c1-3-6-4-5-7(9)8(6)2/h1,4H,5H2,2H3
InChIKeyVXYVLROIVZFEDR-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.37
Rot. Bonds

About 5-ethynyl-1-methyl-3H-pyrrol-2-one

5-ethynyl-1-methyl-3H-pyrrol-2-one (PubChem CID 89446211) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 5-ethynyl-1-methyl-3H-pyrrol-2-one.

Molecular Properties

Compound Name5-ethynyl-1-methyl-3H-pyrrol-2-one
PubChem CID89446211
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name5-ethynyl-1-methyl-3H-pyrrol-2-one
SMILESC#CC1=CCC(=O)N1C
InChIInChI=1S/C7H7NO/c1-3-6-4-5-7(9)8(6)2/h1,4H,5H2,2H3
InChIKeyVXYVLROIVZFEDR-UHFFFAOYSA-N
XLogP0.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-methyl-3H-pyrrol-2-one?
The IUPAC name of 5-ethynyl-1-methyl-3H-pyrrol-2-one (CID 89446211) is 5-ethynyl-1-methyl-3H-pyrrol-2-one.
What is the SMILES notation for 5-ethynyl-1-methyl-3H-pyrrol-2-one?
The canonical SMILES for 5-ethynyl-1-methyl-3H-pyrrol-2-one is C#CC1=CCC(=O)N1C.
What is the InChIKey of 5-ethynyl-1-methyl-3H-pyrrol-2-one?
The InChIKey is VXYVLROIVZFEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-3-6-4-5-7(9)8(6)2/h1,4H,5H2,2H3.
What are the key properties of 5-ethynyl-1-methyl-3H-pyrrol-2-one?
5-ethynyl-1-methyl-3H-pyrrol-2-one has a molecular weight of 121.14 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-methyl-3H-pyrrol-2-one is sourced from PubChem (CID 89446211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).