3-tert-butyl-5-chloro-2H-pyrrole

C8H12ClN — CID 167564706

IUPAC3-tert-butyl-5-chloro-2H-pyrrole
SMILESCC(C)(C)C1=CC(Cl)=NC1
InChIInChI=1S/C8H12ClN/c1-8(2,3)6-4-7(9)10-5-6/h4H,5H2,1-3H3
InChIKeyFCWZACOLPOPYDV-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.61
Rot. Bonds

About 3-tert-butyl-5-chloro-2H-pyrrole

3-tert-butyl-5-chloro-2H-pyrrole (PubChem CID 167564706) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-2H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-2H-pyrrole
PubChem CID167564706
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name3-tert-butyl-5-chloro-2H-pyrrole
SMILESCC(C)(C)C1=CC(Cl)=NC1
InChIInChI=1S/C8H12ClN/c1-8(2,3)6-4-7(9)10-5-6/h4H,5H2,1-3H3
InChIKeyFCWZACOLPOPYDV-UHFFFAOYSA-N
XLogP2.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-tert-butyl-5-chloro-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-fluoro-2H-pyrrole
CID 148564225
3-tert-butyl-5-ethenyl-2H-pyrrole
CID 58263444
3-tert-butyl-5-methyl-2H-pyrrole
CID 58263876
3-tert-butyl-2H-pyrrole
CID 59553920
3-tert-butyl-2H-pyrrole;methane
CID 159527666
4-tert-butyl-5-chloro-2H-pyrrole
CID 175048893

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-2H-pyrrole?
The IUPAC name of 3-tert-butyl-5-chloro-2H-pyrrole (CID 167564706) is 3-tert-butyl-5-chloro-2H-pyrrole.
What is the SMILES notation for 3-tert-butyl-5-chloro-2H-pyrrole?
The canonical SMILES for 3-tert-butyl-5-chloro-2H-pyrrole is CC(C)(C)C1=CC(Cl)=NC1.
What is the InChIKey of 3-tert-butyl-5-chloro-2H-pyrrole?
The InChIKey is FCWZACOLPOPYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-8(2,3)6-4-7(9)10-5-6/h4H,5H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-2H-pyrrole?
3-tert-butyl-5-chloro-2H-pyrrole has a molecular weight of 157.64 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-2H-pyrrole is sourced from PubChem (CID 167564706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).