2-prop-2-ynyl-1H-pyrrole

C7H7N — CID 12008703

IUPAC2-prop-2-ynyl-1H-pyrrole
SMILESC#CCc1ccc[nH]1
InChIInChI=1S/C7H7N/c1-2-4-7-5-3-6-8-7/h1,3,5-6,8H,4H2
InChIKeyPQKFEMLWEIXJNY-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.19
Rot. Bonds1

About 2-prop-2-ynyl-1H-pyrrole

2-prop-2-ynyl-1H-pyrrole (PubChem CID 12008703) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 2-prop-2-ynyl-1H-pyrrole.

Molecular Properties

Compound Name2-prop-2-ynyl-1H-pyrrole
PubChem CID12008703
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name2-prop-2-ynyl-1H-pyrrole
SMILESC#CCc1ccc[nH]1
InChIInChI=1S/C7H7N/c1-2-4-7-5-3-6-8-7/h1,3,5-6,8H,4H2
InChIKeyPQKFEMLWEIXJNY-UHFFFAOYSA-N
XLogP1.19
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-prop-2-ynyl-1H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-1H-pyrrole?
The IUPAC name of 2-prop-2-ynyl-1H-pyrrole (CID 12008703) is 2-prop-2-ynyl-1H-pyrrole.
What is the SMILES notation for 2-prop-2-ynyl-1H-pyrrole?
The canonical SMILES for 2-prop-2-ynyl-1H-pyrrole is C#CCc1ccc[nH]1.
What is the InChIKey of 2-prop-2-ynyl-1H-pyrrole?
The InChIKey is PQKFEMLWEIXJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-2-4-7-5-3-6-8-7/h1,3,5-6,8H,4H2.
What are the key properties of 2-prop-2-ynyl-1H-pyrrole?
2-prop-2-ynyl-1H-pyrrole has a molecular weight of 105.14 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-1H-pyrrole is sourced from PubChem (CID 12008703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).