2-ethynyl-2H-pyrrole

C6H5N — CID 119088528

IUPAC2-ethynyl-2H-pyrrole
SMILESC#CC1C=CC=N1
InChIInChI=1S/C6H5N/c1-2-6-4-3-5-7-6/h1,3-6H
InChIKeyZMOKQNYSAVENTG-UHFFFAOYSA-N
MW91.11 g/mol
LogP0.63
Rot. Bonds

About 2-ethynyl-2H-pyrrole

2-ethynyl-2H-pyrrole (PubChem CID 119088528) has the molecular formula C6H5N and a molecular weight of 91.11 g/mol. Its IUPAC name is 2-ethynyl-2H-pyrrole.

Molecular Properties

Compound Name2-ethynyl-2H-pyrrole
PubChem CID119088528
Molecular FormulaC6H5N
Molecular Weight91.11 g/mol
Exact Mass91.04
IUPAC Name2-ethynyl-2H-pyrrole
SMILESC#CC1C=CC=N1
InChIInChI=1S/C6H5N/c1-2-6-4-3-5-7-6/h1,3-6H
InChIKeyZMOKQNYSAVENTG-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

2-methyl-2H-pyrrole
CID 18970006
2-Ethynyl-3-fluoro-2,3-dihydropyridine
CID 87765583
1-Azacyclohepta-1,3-dien-6-yne
CID 54489063
2-Ethynyl-2,3-dihydropyridine
CID 87765589
2-prop-2-enyl-2H-pyrrole
CID 123769832
(2S)-2-methyl-2H-pyrrole
CID 148366799
(2S)-2-ethynyl-2-methylpyrrole
CID 166525531
2-ethenyl-2H-pyrrole
CID 174831397
(Z)-N-methylhex-2-en-5-yn-1-imine
CID 143176638
5-ethynyl-2H-pyrrole
CID 158927726

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-2H-pyrrole?
The IUPAC name of 2-ethynyl-2H-pyrrole (CID 119088528) is 2-ethynyl-2H-pyrrole.
What is the SMILES notation for 2-ethynyl-2H-pyrrole?
The canonical SMILES for 2-ethynyl-2H-pyrrole is C#CC1C=CC=N1.
What is the InChIKey of 2-ethynyl-2H-pyrrole?
The InChIKey is ZMOKQNYSAVENTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N/c1-2-6-4-3-5-7-6/h1,3-6H.
What are the key properties of 2-ethynyl-2H-pyrrole?
2-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 2-ethynyl-2H-pyrrole is sourced from PubChem (CID 119088528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).