2-tert-butyl-3-methyl-3H-pyrrole

C9H15N — CID 59684963

IUPAC2-tert-butyl-3-methyl-3H-pyrrole
SMILESCC1C=CN=C1C(C)(C)C
InChIInChI=1S/C9H15N/c1-7-5-6-10-8(7)9(2,3)4/h5-7H,1-4H3
InChIKeyCSDFESYNBXOFDX-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.64
Rot. Bonds

About 2-tert-butyl-3-methyl-3H-pyrrole

2-tert-butyl-3-methyl-3H-pyrrole (PubChem CID 59684963) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 2-tert-butyl-3-methyl-3H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-3-methyl-3H-pyrrole
PubChem CID59684963
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name2-tert-butyl-3-methyl-3H-pyrrole
SMILESCC1C=CN=C1C(C)(C)C
InChIInChI=1S/C9H15N/c1-7-5-6-10-8(7)9(2,3)4/h5-7H,1-4H3
InChIKeyCSDFESYNBXOFDX-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methyl-3H-pyrrole?
The IUPAC name of 2-tert-butyl-3-methyl-3H-pyrrole (CID 59684963) is 2-tert-butyl-3-methyl-3H-pyrrole.
What is the SMILES notation for 2-tert-butyl-3-methyl-3H-pyrrole?
The canonical SMILES for 2-tert-butyl-3-methyl-3H-pyrrole is CC1C=CN=C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methyl-3H-pyrrole?
The InChIKey is CSDFESYNBXOFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-7-5-6-10-8(7)9(2,3)4/h5-7H,1-4H3.
What are the key properties of 2-tert-butyl-3-methyl-3H-pyrrole?
2-tert-butyl-3-methyl-3H-pyrrole has a molecular weight of 137.23 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyl-3H-pyrrole is sourced from PubChem (CID 59684963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).