2-but-2-ynyl-2-ethylpyrrole

C10H13N — CID 57292671

IUPAC2-but-2-ynyl-2-ethylpyrrole
SMILESCC#CCC1(CC)C=CC=N1
InChIInChI=1S/C10H13N/c1-3-5-7-10(4-2)8-6-9-11-10/h6,8-9H,4,7H2,1-2H3
InChIKeyQFICBNMOCLQPSW-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.19
Rot. Bonds2

About 2-but-2-ynyl-2-ethylpyrrole

2-but-2-ynyl-2-ethylpyrrole (PubChem CID 57292671) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 2-but-2-ynyl-2-ethylpyrrole.

Molecular Properties

Compound Name2-but-2-ynyl-2-ethylpyrrole
PubChem CID57292671
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name2-but-2-ynyl-2-ethylpyrrole
SMILESCC#CCC1(CC)C=CC=N1
InChIInChI=1S/C10H13N/c1-3-5-7-10(4-2)8-6-9-11-10/h6,8-9H,4,7H2,1-2H3
InChIKeyQFICBNMOCLQPSW-UHFFFAOYSA-N
XLogP2.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.19
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-But-2-ynyl-2-methylpyrrole
CID 57091578
2-Methyl-2-propylpyrrole
CID 57216634
2-But-2-ynyl-2-hexylpyrrole
CID 57311069
2-ethyl-2-methyl-3H-pyridine
CID 89409880
2-Ethyl-2-propan-2-ylpyrrole
CID 91079741
2-Butan-2-yl-2-methylpyrrole
CID 91401674
2-pentan-3-yl-2H-pyrrole
CID 118654896
2-Methyl-2-prop-2-enylpyrrole
CID 123365814
2-butan-2-yl-2H-pyrrole
CID 142235669
2,2-Diethylpyrrole
CID 152215556
(2S)-2-ethynyl-2-methylpyrrole
CID 166525531

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-2-ethylpyrrole?
The IUPAC name of 2-but-2-ynyl-2-ethylpyrrole (CID 57292671) is 2-but-2-ynyl-2-ethylpyrrole.
What is the SMILES notation for 2-but-2-ynyl-2-ethylpyrrole?
The canonical SMILES for 2-but-2-ynyl-2-ethylpyrrole is CC#CCC1(CC)C=CC=N1.
What is the InChIKey of 2-but-2-ynyl-2-ethylpyrrole?
The InChIKey is QFICBNMOCLQPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-3-5-7-10(4-2)8-6-9-11-10/h6,8-9H,4,7H2,1-2H3.
What are the key properties of 2-but-2-ynyl-2-ethylpyrrole?
2-but-2-ynyl-2-ethylpyrrole has a molecular weight of 147.22 g/mol, XLogP of 2.19, 2 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-ethylpyrrole is sourced from PubChem (CID 57292671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).