5-ethynyl-2H-pyrrole

C6H5N — CID 158927726

IUPAC5-ethynyl-2H-pyrrole
SMILESC#CC1=NCC=C1
InChIInChI=1S/C6H5N/c1-2-6-4-3-5-7-6/h1,3-4H,5H2
InChIKeyGTKIPGLKOVMFBV-UHFFFAOYSA-N
MW91.11 g/mol
LogP0.63
Rot. Bonds

About 5-ethynyl-2H-pyrrole

5-ethynyl-2H-pyrrole (PubChem CID 158927726) has the molecular formula C6H5N and a molecular weight of 91.11 g/mol. Its IUPAC name is 5-ethynyl-2H-pyrrole.

Molecular Properties

Compound Name5-ethynyl-2H-pyrrole
PubChem CID158927726
Molecular FormulaC6H5N
Molecular Weight91.11 g/mol
Exact Mass91.04
IUPAC Name5-ethynyl-2H-pyrrole
SMILESC#CC1=NCC=C1
InChIInChI=1S/C6H5N/c1-2-6-4-3-5-7-6/h1,3-4H,5H2
InChIKeyGTKIPGLKOVMFBV-UHFFFAOYSA-N
XLogP0.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.11
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2H-pyrrole
CID 12554804
6-Ethynyl-2,3-dihydropyridine
CID 89235143
5-ethynyl-4-methyl-2H-pyrrole
CID 118606348
N-methylhex-4-en-1-yn-3-imine
CID 123279994
(Z)-N-methylhept-4-en-1-yn-3-imine
CID 144206776
5-ethenyl-2H-pyrrole
CID 155698832
2,2-dimethylpropane;5-ethynyl-2H-pyrrole
CID 160508458
5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole
CID 160917639
(2S)-2-ethynyl-2-methylpyrrole
CID 166525531
2-ethynyl-2H-pyrrole
CID 119088528

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2H-pyrrole?
The IUPAC name of 5-ethynyl-2H-pyrrole (CID 158927726) is 5-ethynyl-2H-pyrrole.
What is the SMILES notation for 5-ethynyl-2H-pyrrole?
The canonical SMILES for 5-ethynyl-2H-pyrrole is C#CC1=NCC=C1.
What is the InChIKey of 5-ethynyl-2H-pyrrole?
The InChIKey is GTKIPGLKOVMFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N/c1-2-6-4-3-5-7-6/h1,3-4H,5H2.
What are the key properties of 5-ethynyl-2H-pyrrole?
5-ethynyl-2H-pyrrole has a molecular weight of 91.11 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2H-pyrrole is sourced from PubChem (CID 158927726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).