3-tert-butyl-2H-pyrrole;methane

C9H17N — CID 159527666

IUPAC3-tert-butyl-2H-pyrrole;methane
SMILESC.CC(C)(C)C1=CC=NC1
InChIInChI=1S/C8H13N.CH4/c1-8(2,3)7-4-5-9-6-7;/h4-5H,6H2,1-3H3;1H4
InChIKeyMCOXZQYJFNEWTH-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.68
Rot. Bonds

About 3-tert-butyl-2H-pyrrole;methane

3-tert-butyl-2H-pyrrole;methane (PubChem CID 159527666) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 3-tert-butyl-2H-pyrrole;methane.

Molecular Properties

Compound Name3-tert-butyl-2H-pyrrole;methane
PubChem CID159527666
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name3-tert-butyl-2H-pyrrole;methane
SMILESC.CC(C)(C)C1=CC=NC1
InChIInChI=1S/C8H13N.CH4/c1-8(2,3)7-4-5-9-6-7;/h4-5H,6H2,1-3H3;1H4
InChIKeyMCOXZQYJFNEWTH-UHFFFAOYSA-N
XLogP2.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-tert-butyl-5-fluoro-2H-pyrrole
CID 148564225
3,6-ditert-butyl-2H-azepine
CID 14927386
(E)-N-ethyl-3,4,4-trimethylpent-2-en-1-imine
CID 14919831
3,4-ditert-butyl-2H-pyrrole
CID 58099971
3,5-ditert-butyl-2H-pyrrole
CID 58139020
3-(2,2-dimethylpropyl)-2H-pyrrole
CID 58234721
3-tert-butyl-5-ethenyl-2H-pyrrole
CID 58263444
3-tert-butyl-5-methyl-2H-pyrrole
CID 58263876
4-tert-butyl-3-ethyl-2H-pyrrole
CID 58477473
4-tert-butyl-2H-pyrrole
CID 59058981
(Z)-N-tert-butyl-3,4,4-trimethylpent-2-en-1-imine
CID 59180017
3-tert-butyl-2H-pyrrole
CID 59553920

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-pyrrole;methane?
The IUPAC name of 3-tert-butyl-2H-pyrrole;methane (CID 159527666) is 3-tert-butyl-2H-pyrrole;methane.
What is the SMILES notation for 3-tert-butyl-2H-pyrrole;methane?
The canonical SMILES for 3-tert-butyl-2H-pyrrole;methane is C.CC(C)(C)C1=CC=NC1.
What is the InChIKey of 3-tert-butyl-2H-pyrrole;methane?
The InChIKey is MCOXZQYJFNEWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.CH4/c1-8(2,3)7-4-5-9-6-7;/h4-5H,6H2,1-3H3;1H4.
What are the key properties of 3-tert-butyl-2H-pyrrole;methane?
3-tert-butyl-2H-pyrrole;methane has a molecular weight of 139.24 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-pyrrole;methane is sourced from PubChem (CID 159527666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).