3-tert-butyl-3H-pyrrole

C8H13N — CID 58615284

IUPAC3-tert-butyl-3H-pyrrole
SMILESCC(C)(C)C1C=CN=C1
InChIInChI=1S/C8H13N/c1-8(2,3)7-4-5-9-6-7/h4-7H,1-3H3
InChIKeyQZKOGJPJECQTRV-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.25
Rot. Bonds

About 3-tert-butyl-3H-pyrrole

3-tert-butyl-3H-pyrrole (PubChem CID 58615284) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-tert-butyl-3H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-3H-pyrrole
PubChem CID58615284
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3-tert-butyl-3H-pyrrole
SMILESCC(C)(C)C1C=CN=C1
InChIInChI=1S/C8H13N/c1-8(2,3)7-4-5-9-6-7/h4-7H,1-3H3
InChIKeyQZKOGJPJECQTRV-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3H-pyrrole?
The IUPAC name of 3-tert-butyl-3H-pyrrole (CID 58615284) is 3-tert-butyl-3H-pyrrole.
What is the SMILES notation for 3-tert-butyl-3H-pyrrole?
The canonical SMILES for 3-tert-butyl-3H-pyrrole is CC(C)(C)C1C=CN=C1.
What is the InChIKey of 3-tert-butyl-3H-pyrrole?
The InChIKey is QZKOGJPJECQTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-8(2,3)7-4-5-9-6-7/h4-7H,1-3H3.
What are the key properties of 3-tert-butyl-3H-pyrrole?
3-tert-butyl-3H-pyrrole has a molecular weight of 123.20 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3H-pyrrole is sourced from PubChem (CID 58615284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).