2-tert-butyl-3H-pyrrole

C8H13N — CID 20633656

IUPAC2-tert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=NC=CC1
InChIInChI=1S/C8H13N/c1-8(2,3)7-5-4-6-9-7/h4,6H,5H2,1-3H3
InChIKeyBTLBQMGNWVVAAI-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.39
Rot. Bonds

About 2-tert-butyl-3H-pyrrole

2-tert-butyl-3H-pyrrole (PubChem CID 20633656) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 2-tert-butyl-3H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-3H-pyrrole
PubChem CID20633656
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name2-tert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=NC=CC1
InChIInChI=1S/C8H13N/c1-8(2,3)7-5-4-6-9-7/h4,6H,5H2,1-3H3
InChIKeyBTLBQMGNWVVAAI-UHFFFAOYSA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-3H-pyrrole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3H-pyrrole?
The IUPAC name of 2-tert-butyl-3H-pyrrole (CID 20633656) is 2-tert-butyl-3H-pyrrole.
What is the SMILES notation for 2-tert-butyl-3H-pyrrole?
The canonical SMILES for 2-tert-butyl-3H-pyrrole is CC(C)(C)C1=NC=CC1.
What is the InChIKey of 2-tert-butyl-3H-pyrrole?
The InChIKey is BTLBQMGNWVVAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-8(2,3)7-5-4-6-9-7/h4,6H,5H2,1-3H3.
What are the key properties of 2-tert-butyl-3H-pyrrole?
2-tert-butyl-3H-pyrrole has a molecular weight of 123.20 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3H-pyrrole is sourced from PubChem (CID 20633656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).