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

C8H12ClN — CID 167632994

IUPAC4-tert-butyl-2-chloro-3H-pyrrole
SMILESCC(C)(C)C1=CN=C(Cl)C1
InChIInChI=1S/C8H12ClN/c1-8(2,3)6-4-7(9)10-5-6/h5H,4H2,1-3H3
InChIKeyINPSWJKHXPPANP-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.96
Rot. Bonds

About 4-tert-butyl-2-chloro-3H-pyrrole

4-tert-butyl-2-chloro-3H-pyrrole (PubChem CID 167632994) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-3H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-3H-pyrrole
PubChem CID167632994
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name4-tert-butyl-2-chloro-3H-pyrrole
SMILESCC(C)(C)C1=CN=C(Cl)C1
InChIInChI=1S/C8H12ClN/c1-8(2,3)6-4-7(9)10-5-6/h5H,4H2,1-3H3
InChIKeyINPSWJKHXPPANP-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-4-propan-2-yl-3H-pyrrole
CID 159459900

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-3H-pyrrole?
The IUPAC name of 4-tert-butyl-2-chloro-3H-pyrrole (CID 167632994) is 4-tert-butyl-2-chloro-3H-pyrrole.
What is the SMILES notation for 4-tert-butyl-2-chloro-3H-pyrrole?
The canonical SMILES for 4-tert-butyl-2-chloro-3H-pyrrole is CC(C)(C)C1=CN=C(Cl)C1.
What is the InChIKey of 4-tert-butyl-2-chloro-3H-pyrrole?
The InChIKey is INPSWJKHXPPANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-8(2,3)6-4-7(9)10-5-6/h5H,4H2,1-3H3.
What are the key properties of 4-tert-butyl-2-chloro-3H-pyrrole?
4-tert-butyl-2-chloro-3H-pyrrole has a molecular weight of 157.64 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-3H-pyrrole is sourced from PubChem (CID 167632994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).