3-butan-2-yl-3,4-dihydropyrrol-1-ium

C8H14N+ — CID 58590193

IUPAC3-butan-2-yl-3,4-dihydropyrrol-1-ium
SMILESCCC(C)C1C=[N+]=CC1
InChIInChI=1S/C8H14N/c1-3-7(2)8-4-5-9-6-8/h5-8H,3-4H2,1-2H3/q+1
InChIKeyFETNTTFQLKRNIW-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.26
Rot. Bonds2

About 3-butan-2-yl-3,4-dihydropyrrol-1-ium

3-butan-2-yl-3,4-dihydropyrrol-1-ium (PubChem CID 58590193) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is 3-butan-2-yl-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name3-butan-2-yl-3,4-dihydropyrrol-1-ium
PubChem CID58590193
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Name3-butan-2-yl-3,4-dihydropyrrol-1-ium
SMILESCCC(C)C1C=[N+]=CC1
InChIInChI=1S/C8H14N/c1-3-7(2)8-4-5-9-6-8/h5-8H,3-4H2,1-2H3/q+1
InChIKeyFETNTTFQLKRNIW-UHFFFAOYSA-N
XLogP1.26
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-3,4-dihydropyrrol-1-ium?
The IUPAC name of 3-butan-2-yl-3,4-dihydropyrrol-1-ium (CID 58590193) is 3-butan-2-yl-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 3-butan-2-yl-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 3-butan-2-yl-3,4-dihydropyrrol-1-ium is CCC(C)C1C=[N+]=CC1.
What is the InChIKey of 3-butan-2-yl-3,4-dihydropyrrol-1-ium?
The InChIKey is FETNTTFQLKRNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-3-7(2)8-4-5-9-6-8/h5-8H,3-4H2,1-2H3/q+1.
What are the key properties of 3-butan-2-yl-3,4-dihydropyrrol-1-ium?
3-butan-2-yl-3,4-dihydropyrrol-1-ium has a molecular weight of 124.21 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 58590193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).