2-tert-butyl-2-methyl-3,4-dihydropyrrole

C9H17N — CID 172692959

IUPAC2-tert-butyl-2-methyl-3,4-dihydropyrrole
SMILESCC(C)(C)C1(C)CCC=N1
InChIInChI=1S/C9H17N/c1-8(2,3)9(4)6-5-7-10-9/h7H,5-6H2,1-4H3
InChIKeyBXUYKPNEIJEJGC-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.66
Rot. Bonds

About 2-tert-butyl-2-methyl-3,4-dihydropyrrole

2-tert-butyl-2-methyl-3,4-dihydropyrrole (PubChem CID 172692959) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-3,4-dihydropyrrole.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-3,4-dihydropyrrole
PubChem CID172692959
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name2-tert-butyl-2-methyl-3,4-dihydropyrrole
SMILESCC(C)(C)C1(C)CCC=N1
InChIInChI=1S/C9H17N/c1-8(2,3)9(4)6-5-7-10-9/h7H,5-6H2,1-4H3
InChIKeyBXUYKPNEIJEJGC-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-3,4-dihydropyrrole?
The IUPAC name of 2-tert-butyl-2-methyl-3,4-dihydropyrrole (CID 172692959) is 2-tert-butyl-2-methyl-3,4-dihydropyrrole.
What is the SMILES notation for 2-tert-butyl-2-methyl-3,4-dihydropyrrole?
The canonical SMILES for 2-tert-butyl-2-methyl-3,4-dihydropyrrole is CC(C)(C)C1(C)CCC=N1.
What is the InChIKey of 2-tert-butyl-2-methyl-3,4-dihydropyrrole?
The InChIKey is BXUYKPNEIJEJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-8(2,3)9(4)6-5-7-10-9/h7H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-2-methyl-3,4-dihydropyrrole?
2-tert-butyl-2-methyl-3,4-dihydropyrrole has a molecular weight of 139.24 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-3,4-dihydropyrrole is sourced from PubChem (CID 172692959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).