2,2-dimethylpropane;5-ethynyl-2H-pyrrole

C11H17N — CID 160508458

IUPAC2,2-dimethylpropane;5-ethynyl-2H-pyrrole
SMILESC#CC1=NCC=C1.CC(C)(C)C
InChIInChI=1S/C6H5N.C5H12/c1-2-6-4-3-5-7-6;1-5(2,3)4/h1,3-4H,5H2;1-4H3
InChIKeyQSSOBYJHIYZBJY-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.68
Rot. Bonds

About 2,2-dimethylpropane;5-ethynyl-2H-pyrrole

2,2-dimethylpropane;5-ethynyl-2H-pyrrole (PubChem CID 160508458) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 2,2-dimethylpropane;5-ethynyl-2H-pyrrole.

Molecular Properties

Compound Name2,2-dimethylpropane;5-ethynyl-2H-pyrrole
PubChem CID160508458
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name2,2-dimethylpropane;5-ethynyl-2H-pyrrole
SMILESC#CC1=NCC=C1.CC(C)(C)C
InChIInChI=1S/C6H5N.C5H12/c1-2-6-4-3-5-7-6;1-5(2,3)4/h1,3-4H,5H2;1-4H3
InChIKeyQSSOBYJHIYZBJY-UHFFFAOYSA-N
XLogP2.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropane;5-ethynyl-2H-pyrrole with MolForge

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

Launch Full Analysis

Related Compounds

3-tert-butyl-5-ethynyl-2H-pyrrole
CID 58263431
ethane;5-methyl-2H-pyrrole
CID 123438994
N,6-dimethylhept-4-en-1-yn-3-imine
CID 123838909
6-(3,3-Dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine
CID 135275545
(3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne
CID 142204535
(Z)-N-ethylhex-3-en-2-imine;prop-1-yne
CID 142828309
(Z)-N-methylhept-4-en-1-yn-3-imine
CID 144206776
(2R)-6-(3,3-dimethylbut-1-ynyl)-2-ethyl-2,3-dihydropyridine
CID 149280961
ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne
CID 154679362
2,2-dimethylpropane;5-ethenyl-2H-pyrrole
CID 159667718
5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole
CID 160917639
ethane;(Z)-N-methylpent-3-en-2-imine;prop-1-yne
CID 177154262

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;5-ethynyl-2H-pyrrole?
The IUPAC name of 2,2-dimethylpropane;5-ethynyl-2H-pyrrole (CID 160508458) is 2,2-dimethylpropane;5-ethynyl-2H-pyrrole.
What is the SMILES notation for 2,2-dimethylpropane;5-ethynyl-2H-pyrrole?
The canonical SMILES for 2,2-dimethylpropane;5-ethynyl-2H-pyrrole is C#CC1=NCC=C1.CC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropane;5-ethynyl-2H-pyrrole?
The InChIKey is QSSOBYJHIYZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N.C5H12/c1-2-6-4-3-5-7-6;1-5(2,3)4/h1,3-4H,5H2;1-4H3.
What are the key properties of 2,2-dimethylpropane;5-ethynyl-2H-pyrrole?
2,2-dimethylpropane;5-ethynyl-2H-pyrrole has a molecular weight of 163.26 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;5-ethynyl-2H-pyrrole is sourced from PubChem (CID 160508458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).