5-ethynyl-4-methyl-2H-pyrrole

C7H7N — CID 118606348

IUPAC5-ethynyl-4-methyl-2H-pyrrole
SMILESC#CC1=NCC=C1C
InChIInChI=1S/C7H7N/c1-3-7-6(2)4-5-8-7/h1,4H,5H2,2H3
InChIKeyVZZKWPXGHLRFNC-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.02
Rot. Bonds

About 5-ethynyl-4-methyl-2H-pyrrole

5-ethynyl-4-methyl-2H-pyrrole (PubChem CID 118606348) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 5-ethynyl-4-methyl-2H-pyrrole.

Molecular Properties

Compound Name5-ethynyl-4-methyl-2H-pyrrole
PubChem CID118606348
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name5-ethynyl-4-methyl-2H-pyrrole
SMILESC#CC1=NCC=C1C
InChIInChI=1S/C7H7N/c1-3-7-6(2)4-5-8-7/h1,4H,5H2,2H3
InChIKeyVZZKWPXGHLRFNC-UHFFFAOYSA-N
XLogP1.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.02
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-4-methyl-2H-pyrrole?
The IUPAC name of 5-ethynyl-4-methyl-2H-pyrrole (CID 118606348) is 5-ethynyl-4-methyl-2H-pyrrole.
What is the SMILES notation for 5-ethynyl-4-methyl-2H-pyrrole?
The canonical SMILES for 5-ethynyl-4-methyl-2H-pyrrole is C#CC1=NCC=C1C.
What is the InChIKey of 5-ethynyl-4-methyl-2H-pyrrole?
The InChIKey is VZZKWPXGHLRFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-3-7-6(2)4-5-8-7/h1,4H,5H2,2H3.
What are the key properties of 5-ethynyl-4-methyl-2H-pyrrole?
5-ethynyl-4-methyl-2H-pyrrole has a molecular weight of 105.14 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-methyl-2H-pyrrole is sourced from PubChem (CID 118606348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).