2-tert-butyl-4-methyl-3H-pyrrole

C9H15N — CID 167668298

IUPAC2-tert-butyl-4-methyl-3H-pyrrole
SMILESCC1=CN=C(C(C)(C)C)C1
InChIInChI=1S/C9H15N/c1-7-5-8(10-6-7)9(2,3)4/h6H,5H2,1-4H3
InChIKeySYMDYJAODHAGMZ-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.78
Rot. Bonds

About 2-tert-butyl-4-methyl-3H-pyrrole

2-tert-butyl-4-methyl-3H-pyrrole (PubChem CID 167668298) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-3H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-3H-pyrrole
PubChem CID167668298
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name2-tert-butyl-4-methyl-3H-pyrrole
SMILESCC1=CN=C(C(C)(C)C)C1
InChIInChI=1S/C9H15N/c1-7-5-8(10-6-7)9(2,3)4/h6H,5H2,1-4H3
InChIKeySYMDYJAODHAGMZ-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Tert-butyl-3,4-dihydropyridine
CID 14979267
2-tert-butyl-3H-pyrrole
CID 20633656
4-tert-butyl-2-methyl-3H-pyrrole
CID 20737593
2-methyl-4-propan-2-yl-3H-pyrrole
CID 20745704
2,4-dimethyl-3H-pyrrole
CID 21136127
4-tert-butyl-3H-pyrrole
CID 22561576
2-ethyl-4-ethyl-3H-pyrrole;tungsten
CID 57722005
4-(2,2-dimethylpropyl)-3H-pyrrole
CID 58234626
2-tert-butyl-4-propan-2-yl-3H-pyrrole
CID 58490892
2-(2,2-dimethylpropyl)-3H-pyrrole
CID 58530741
CID 58757171
CID 58757171
2-tert-butyl-3-methyl-3H-pyrrole
CID 59684963

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-3H-pyrrole?
The IUPAC name of 2-tert-butyl-4-methyl-3H-pyrrole (CID 167668298) is 2-tert-butyl-4-methyl-3H-pyrrole.
What is the SMILES notation for 2-tert-butyl-4-methyl-3H-pyrrole?
The canonical SMILES for 2-tert-butyl-4-methyl-3H-pyrrole is CC1=CN=C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-methyl-3H-pyrrole?
The InChIKey is SYMDYJAODHAGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-7-5-8(10-6-7)9(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-4-methyl-3H-pyrrole?
2-tert-butyl-4-methyl-3H-pyrrole has a molecular weight of 137.23 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-3H-pyrrole is sourced from PubChem (CID 167668298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).