ethane;1-methyl-2H-pyrrol-1-ium

C7H14N+ — CID 91604972

IUPACethane;1-methyl-2H-pyrrol-1-ium
SMILESCC.C[N+]1=CC=CC1
InChIInChI=1S/C5H8N.C2H6/c1-6-4-2-3-5-6;1-2/h2-4H,5H2,1H3;1-2H3/q+1;
InChIKeyKPKCUTSCZZIIMB-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.30
Rot. Bonds

About ethane;1-methyl-2H-pyrrol-1-ium

ethane;1-methyl-2H-pyrrol-1-ium (PubChem CID 91604972) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is ethane;1-methyl-2H-pyrrol-1-ium.

Molecular Properties

Compound Nameethane;1-methyl-2H-pyrrol-1-ium
PubChem CID91604972
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC Nameethane;1-methyl-2H-pyrrol-1-ium
SMILESCC.C[N+]1=CC=CC1
InChIInChI=1S/C5H8N.C2H6/c1-6-4-2-3-5-6;1-2/h2-4H,5H2,1H3;1-2H3/q+1;
InChIKeyKPKCUTSCZZIIMB-UHFFFAOYSA-N
XLogP1.30
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2H-pyrrol-1-ium?
The IUPAC name of ethane;1-methyl-2H-pyrrol-1-ium (CID 91604972) is ethane;1-methyl-2H-pyrrol-1-ium.
What is the SMILES notation for ethane;1-methyl-2H-pyrrol-1-ium?
The canonical SMILES for ethane;1-methyl-2H-pyrrol-1-ium is CC.C[N+]1=CC=CC1.
What is the InChIKey of ethane;1-methyl-2H-pyrrol-1-ium?
The InChIKey is KPKCUTSCZZIIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N.C2H6/c1-6-4-2-3-5-6;1-2/h2-4H,5H2,1H3;1-2H3/q+1;.
What are the key properties of ethane;1-methyl-2H-pyrrol-1-ium?
ethane;1-methyl-2H-pyrrol-1-ium has a molecular weight of 112.20 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2H-pyrrol-1-ium is sourced from PubChem (CID 91604972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).