2-but-2-ynyl-2-methylpyrrole

C9H11N — CID 57091578

IUPAC2-but-2-ynyl-2-methylpyrrole
SMILESCC#CCC1(C)C=CC=N1
InChIInChI=1S/C9H11N/c1-3-4-6-9(2)7-5-8-10-9/h5,7-8H,6H2,1-2H3
InChIKeyQMZTZWMJRFRXLG-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.80
Rot. Bonds1

About 2-but-2-ynyl-2-methylpyrrole

2-but-2-ynyl-2-methylpyrrole (PubChem CID 57091578) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-but-2-ynyl-2-methylpyrrole.

Molecular Properties

Compound Name2-but-2-ynyl-2-methylpyrrole
PubChem CID57091578
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name2-but-2-ynyl-2-methylpyrrole
SMILESCC#CCC1(C)C=CC=N1
InChIInChI=1S/C9H11N/c1-3-4-6-9(2)7-5-8-10-9/h5,7-8H,6H2,1-2H3
InChIKeyQMZTZWMJRFRXLG-UHFFFAOYSA-N
XLogP1.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.80
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-But-2-enyl-2-ethylpyrrole
CID 57004955
2-Methyl-2-propylpyrrole
CID 57216634
2-But-2-ynyl-2-ethylpyrrole
CID 57292671
2,2-Dimethylpyrrole
CID 57914006
2-tert-butyl-2H-pyrrole
CID 59486379
2-Methyl-2-prop-2-enylpyrrole
CID 123365814
ethane;(3E)-2,2,6-trimethyl-1-azacyclodeca-3,7,8,10-tetraene
CID 143699429
2,2-Diethylpyrrole
CID 152215556
2-Prop-1-ynylpyrrole-2-carbonitrile
CID 152455799
2,2-Dimethylpyrrole;ethane
CID 161331479
(2S)-2-ethynyl-2-methylpyrrole
CID 166525531
(2S)-2-ethenyl-2-methyl-3H-pyridine
CID 173471954

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-2-methylpyrrole?
The IUPAC name of 2-but-2-ynyl-2-methylpyrrole (CID 57091578) is 2-but-2-ynyl-2-methylpyrrole.
What is the SMILES notation for 2-but-2-ynyl-2-methylpyrrole?
The canonical SMILES for 2-but-2-ynyl-2-methylpyrrole is CC#CCC1(C)C=CC=N1.
What is the InChIKey of 2-but-2-ynyl-2-methylpyrrole?
The InChIKey is QMZTZWMJRFRXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-3-4-6-9(2)7-5-8-10-9/h5,7-8H,6H2,1-2H3.
What are the key properties of 2-but-2-ynyl-2-methylpyrrole?
2-but-2-ynyl-2-methylpyrrole has a molecular weight of 133.19 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-2-methylpyrrole is sourced from PubChem (CID 57091578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).