5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole

C10H13N — CID 160917639

IUPAC5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole
SMILESCC(C)(C)C#CC1=NCC=C1
InChIInChI=1S/C10H13N/c1-10(2,3)7-6-9-5-4-8-11-9/h4-5H,8H2,1-3H3
InChIKeySRPPXYWRWLRQHR-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.05
Rot. Bonds

About 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole

5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole (PubChem CID 160917639) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole
PubChem CID160917639
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole
SMILESCC(C)(C)C#CC1=NCC=C1
InChIInChI=1S/C10H13N/c1-10(2,3)7-6-9-5-4-8-11-9/h4-5H,8H2,1-3H3
InChIKeySRPPXYWRWLRQHR-UHFFFAOYSA-N
XLogP2.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.05
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

5-ethenyl-3-methyl-2H-pyrrole
CID 20774315
3-tert-butyl-5-ethynyl-2H-pyrrole
CID 58263431
N-prop-2-enylhex-3-en-2-imine
CID 86159650
6-Prop-1-ynyl-2,3-dihydropyridine
CID 89208641
ethane;5-methyl-2H-pyrrole
CID 91225014
ethane;5-methyl-2H-pyrrole
CID 123438994
3-ethyl-N-methylcyclopent-2-en-4-yn-1-imine
CID 123701711
N,6-dimethylhept-4-en-1-yn-3-imine
CID 123838909
Ethane;6-prop-1-ynyl-2,3-dihydropyridine
CID 141826619
(3Z)-2,5,5-trimethyl-1-azacycloocta-1,3-dien-6-yne
CID 142204535
3,5-dimethyl-2H-pyrrole;ethane
CID 143379550
(Z)-N-methylhept-4-en-1-yn-3-imine
CID 144206776

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole (CID 160917639) is 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole is CC(C)(C)C#CC1=NCC=C1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole?
The InChIKey is SRPPXYWRWLRQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-10(2,3)7-6-9-5-4-8-11-9/h4-5H,8H2,1-3H3.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole?
5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole has a molecular weight of 147.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-2H-pyrrole is sourced from PubChem (CID 160917639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).