3-tert-butyl-1H-pyrrole

C8H13N — CID 11029829

IUPAC3-tert-butyl-1H-pyrrole
SMILESCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C8H13N/c1-8(2,3)7-4-5-9-6-7/h4-6,9H,1-3H3
InChIKeyNHYJULRDUCGYHO-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.31
Rot. Bonds

About 3-tert-butyl-1H-pyrrole

3-tert-butyl-1H-pyrrole (PubChem CID 11029829) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-tert-butyl-1H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-1H-pyrrole
PubChem CID11029829
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3-tert-butyl-1H-pyrrole
SMILESCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C8H13N/c1-8(2,3)7-4-5-9-6-7/h4-6,9H,1-3H3
InChIKeyNHYJULRDUCGYHO-UHFFFAOYSA-N
XLogP2.31
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1H-pyrrole?
The IUPAC name of 3-tert-butyl-1H-pyrrole (CID 11029829) is 3-tert-butyl-1H-pyrrole.
What is the SMILES notation for 3-tert-butyl-1H-pyrrole?
The canonical SMILES for 3-tert-butyl-1H-pyrrole is CC(C)(C)c1cc[nH]c1.
What is the InChIKey of 3-tert-butyl-1H-pyrrole?
The InChIKey is NHYJULRDUCGYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-8(2,3)7-4-5-9-6-7/h4-6,9H,1-3H3.
What are the key properties of 3-tert-butyl-1H-pyrrole?
3-tert-butyl-1H-pyrrole has a molecular weight of 123.20 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1H-pyrrole is sourced from PubChem (CID 11029829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).