3-tert-butyl-1-methyl-2,5-dihydropyrrole

C9H17N — CID 59192337

IUPAC3-tert-butyl-1-methyl-2,5-dihydropyrrole
SMILESCN1CC=C(C(C)(C)C)C1
InChIInChI=1S/C9H17N/c1-9(2,3)8-5-6-10(4)7-8/h5H,6-7H2,1-4H3
InChIKeyJTTONKOEMDLMTA-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.90
Rot. Bonds

About 3-tert-butyl-1-methyl-2,5-dihydropyrrole

3-tert-butyl-1-methyl-2,5-dihydropyrrole (PubChem CID 59192337) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-2,5-dihydropyrrole
PubChem CID59192337
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name3-tert-butyl-1-methyl-2,5-dihydropyrrole
SMILESCN1CC=C(C(C)(C)C)C1
InChIInChI=1S/C9H17N/c1-9(2,3)8-5-6-10(4)7-8/h5H,6-7H2,1-4H3
InChIKeyJTTONKOEMDLMTA-UHFFFAOYSA-N
XLogP1.90
TPSA3.24 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 ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-2,5-dihydropyrrole?
The IUPAC name of 3-tert-butyl-1-methyl-2,5-dihydropyrrole (CID 59192337) is 3-tert-butyl-1-methyl-2,5-dihydropyrrole.
What is the SMILES notation for 3-tert-butyl-1-methyl-2,5-dihydropyrrole?
The canonical SMILES for 3-tert-butyl-1-methyl-2,5-dihydropyrrole is CN1CC=C(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-methyl-2,5-dihydropyrrole?
The InChIKey is JTTONKOEMDLMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-9(2,3)8-5-6-10(4)7-8/h5H,6-7H2,1-4H3.
What are the key properties of 3-tert-butyl-1-methyl-2,5-dihydropyrrole?
3-tert-butyl-1-methyl-2,5-dihydropyrrole has a molecular weight of 139.24 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-2,5-dihydropyrrole is sourced from PubChem (CID 59192337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).