1-tert-butyl-3-methylpyrrole

C9H15N — CID 12756090

IUPAC1-tert-butyl-3-methylpyrrole
SMILESCc1ccn(C(C)(C)C)c1
InChIInChI=1S/C9H15N/c1-8-5-6-10(7-8)9(2,3)4/h5-7H,1-4H3
InChIKeyAQEVFQYRUCIJDH-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.55
Rot. Bonds

About 1-tert-butyl-3-methylpyrrole

1-tert-butyl-3-methylpyrrole (PubChem CID 12756090) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 1-tert-butyl-3-methylpyrrole.

Molecular Properties

Compound Name1-tert-butyl-3-methylpyrrole
PubChem CID12756090
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name1-tert-butyl-3-methylpyrrole
SMILESCc1ccn(C(C)(C)C)c1
InChIInChI=1S/C9H15N/c1-8-5-6-10(7-8)9(2,3)4/h5-7H,1-4H3
InChIKeyAQEVFQYRUCIJDH-UHFFFAOYSA-N
XLogP2.55
TPSA4.93 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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylpyrrole?
The IUPAC name of 1-tert-butyl-3-methylpyrrole (CID 12756090) is 1-tert-butyl-3-methylpyrrole.
What is the SMILES notation for 1-tert-butyl-3-methylpyrrole?
The canonical SMILES for 1-tert-butyl-3-methylpyrrole is Cc1ccn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-methylpyrrole?
The InChIKey is AQEVFQYRUCIJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-8-5-6-10(7-8)9(2,3)4/h5-7H,1-4H3.
What are the key properties of 1-tert-butyl-3-methylpyrrole?
1-tert-butyl-3-methylpyrrole has a molecular weight of 137.23 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylpyrrole is sourced from PubChem (CID 12756090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).