4-tert-butyl-5-methyl-2H-pyrrole

C9H15N — CID 58263540

IUPAC4-tert-butyl-5-methyl-2H-pyrrole
SMILESCC1=NCC=C1C(C)(C)C
InChIInChI=1S/C9H15N/c1-7-8(5-6-10-7)9(2,3)4/h5H,6H2,1-4H3
InChIKeyMDNBDEZTOXVKBU-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.43
Rot. Bonds

About 4-tert-butyl-5-methyl-2H-pyrrole

4-tert-butyl-5-methyl-2H-pyrrole (PubChem CID 58263540) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-5-methyl-2H-pyrrole
PubChem CID58263540
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name4-tert-butyl-5-methyl-2H-pyrrole
SMILESCC1=NCC=C1C(C)(C)C
InChIInChI=1S/C9H15N/c1-7-8(5-6-10-7)9(2,3)4/h5H,6H2,1-4H3
InChIKeyMDNBDEZTOXVKBU-UHFFFAOYSA-N
XLogP2.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methyl-2H-pyrrole?
The IUPAC name of 4-tert-butyl-5-methyl-2H-pyrrole (CID 58263540) is 4-tert-butyl-5-methyl-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-5-methyl-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-5-methyl-2H-pyrrole is CC1=NCC=C1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methyl-2H-pyrrole?
The InChIKey is MDNBDEZTOXVKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-7-8(5-6-10-7)9(2,3)4/h5H,6H2,1-4H3.
What are the key properties of 4-tert-butyl-5-methyl-2H-pyrrole?
4-tert-butyl-5-methyl-2H-pyrrole has a molecular weight of 137.23 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methyl-2H-pyrrole is sourced from PubChem (CID 58263540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).