(2S)-2-ethynyl-2-methylpyrrole

C7H7N — CID 166525531

IUPAC(2S)-2-ethynyl-2-methylpyrrole
SMILESC#C[C@]1(C)C=CC=N1
InChIInChI=1S/C7H7N/c1-3-7(2)5-4-6-8-7/h1,4-6H,2H3/t7-/m1/s1
InChIKeyYZYPILFVOOFLLD-SSDOTTSWSA-N
MW105.14 g/mol
LogP1.02
Rot. Bonds

About (2S)-2-ethynyl-2-methylpyrrole

(2S)-2-ethynyl-2-methylpyrrole (PubChem CID 166525531) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is (2S)-2-ethynyl-2-methylpyrrole.

Molecular Properties

Compound Name(2S)-2-ethynyl-2-methylpyrrole
PubChem CID166525531
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name(2S)-2-ethynyl-2-methylpyrrole
SMILESC#C[C@]1(C)C=CC=N1
InChIInChI=1S/C7H7N/c1-3-7(2)5-4-6-8-7/h1,4-6H,2H3/t7-/m1/s1
InChIKeyYZYPILFVOOFLLD-SSDOTTSWSA-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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Related Compounds

4-Azaspiro[2.4]hepta-1,4,6-triene
CID 71445357
2-But-2-ynyl-2-methylpyrrole
CID 57091578
2-But-2-ynyl-2-ethylpyrrole
CID 57292671
2,2-Dimethylpyrrole
CID 57914006
2-Prop-1-ynylpyrrole-2-carbonitrile
CID 152455799
Sodium;2,2-dimethylpyrrole;hydride
CID 174287667
Lithium;2,2-dimethylpyrrole;hydride
CID 174540828
2,2-Dimethylpyrrole;ruthenium
CID 174567335
2-ethynyl-2H-pyrrole
CID 119088528
(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 (2S)-2-ethynyl-2-methylpyrrole?
The IUPAC name of (2S)-2-ethynyl-2-methylpyrrole (CID 166525531) is (2S)-2-ethynyl-2-methylpyrrole.
What is the SMILES notation for (2S)-2-ethynyl-2-methylpyrrole?
The canonical SMILES for (2S)-2-ethynyl-2-methylpyrrole is C#C[C@]1(C)C=CC=N1.
What is the InChIKey of (2S)-2-ethynyl-2-methylpyrrole?
The InChIKey is YZYPILFVOOFLLD-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H7N/c1-3-7(2)5-4-6-8-7/h1,4-6H,2H3/t7-/m1/s1.
What are the key properties of (2S)-2-ethynyl-2-methylpyrrole?
(2S)-2-ethynyl-2-methylpyrrole 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 (2S)-2-ethynyl-2-methylpyrrole is sourced from PubChem (CID 166525531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).