1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid

C11H23NO3S — CID 175583350

IUPAC1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid
SMILESCCCCN1CCC=C1CC.CS(=O)(=O)O
InChIInChI=1S/C10H19N.CH4O3S/c1-3-5-8-11-9-6-7-10(11)4-2;1-5(2,3)4/h7H,3-6,8-9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyDOIXQVNUIQOLEV-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.29
Rot. Bonds4

About 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid

1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid (PubChem CID 175583350) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid.

Molecular Properties

Compound Name1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid
PubChem CID175583350
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid
SMILESCCCCN1CCC=C1CC.CS(=O)(=O)O
InChIInChI=1S/C10H19N.CH4O3S/c1-3-5-8-11-9-6-7-10(11)4-2;1-5(2,3)4/h7H,3-6,8-9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyDOIXQVNUIQOLEV-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid?
The IUPAC name of 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid (CID 175583350) is 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid.
What is the SMILES notation for 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid?
The canonical SMILES for 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid is CCCCN1CCC=C1CC.CS(=O)(=O)O.
What is the InChIKey of 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid?
The InChIKey is DOIXQVNUIQOLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N.CH4O3S/c1-3-5-8-11-9-6-7-10(11)4-2;1-5(2,3)4/h7H,3-6,8-9H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid?
1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-ethyl-2,3-dihydropyrrole;methanesulfonic acid is sourced from PubChem (CID 175583350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).