2-tert-butyl-3,4,5-trimethyl-1H-pyrrole

C11H19N — CID 18740631

IUPAC2-tert-butyl-3,4,5-trimethyl-1H-pyrrole
SMILESCc1[nH]c(C(C)(C)C)c(C)c1C
InChIInChI=1S/C11H19N/c1-7-8(2)10(11(4,5)6)12-9(7)3/h12H,1-6H3
InChIKeyGVOYLWFZPXDVIP-UHFFFAOYSA-N
MW165.28 g/mol
LogP3.24
Rot. Bonds

About 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole

2-tert-butyl-3,4,5-trimethyl-1H-pyrrole (PubChem CID 18740631) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-3,4,5-trimethyl-1H-pyrrole
PubChem CID18740631
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name2-tert-butyl-3,4,5-trimethyl-1H-pyrrole
SMILESCc1[nH]c(C(C)(C)C)c(C)c1C
InChIInChI=1S/C11H19N/c1-7-8(2)10(11(4,5)6)12-9(7)3/h12H,1-6H3
InChIKeyGVOYLWFZPXDVIP-UHFFFAOYSA-N
XLogP3.24
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole?
The IUPAC name of 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole (CID 18740631) is 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole.
What is the SMILES notation for 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole?
The canonical SMILES for 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole is Cc1[nH]c(C(C)(C)C)c(C)c1C.
What is the InChIKey of 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole?
The InChIKey is GVOYLWFZPXDVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-7-8(2)10(11(4,5)6)12-9(7)3/h12H,1-6H3.
What are the key properties of 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole?
2-tert-butyl-3,4,5-trimethyl-1H-pyrrole has a molecular weight of 165.28 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,5-trimethyl-1H-pyrrole is sourced from PubChem (CID 18740631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).