1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium

C6H12NO+ — CID 57073328

IUPAC1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium
SMILESCO[N+]1(C)C=CCC1
InChIInChI=1S/C6H12NO/c1-7(8-2)5-3-4-6-7/h3,5H,4,6H2,1-2H3/q+1
InChIKeyVLFAKHKURLWCSW-UHFFFAOYSA-N
MW114.17 g/mol
LogP0.91
Rot. Bonds1

About 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium

1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium (PubChem CID 57073328) has the molecular formula C6H12NO+ and a molecular weight of 114.17 g/mol. Its IUPAC name is 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium.

Molecular Properties

Compound Name1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium
PubChem CID57073328
Molecular FormulaC6H12NO+
Molecular Weight114.17 g/mol
Exact Mass114.09
IUPAC Name1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium
SMILESCO[N+]1(C)C=CCC1
InChIInChI=1S/C6H12NO/c1-7(8-2)5-3-4-6-7/h3,5H,4,6H2,1-2H3/q+1
InChIKeyVLFAKHKURLWCSW-UHFFFAOYSA-N
XLogP0.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium?
The IUPAC name of 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium (CID 57073328) is 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium.
What is the SMILES notation for 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium?
The canonical SMILES for 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium is CO[N+]1(C)C=CCC1.
What is the InChIKey of 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium?
The InChIKey is VLFAKHKURLWCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO/c1-7(8-2)5-3-4-6-7/h3,5H,4,6H2,1-2H3/q+1.
What are the key properties of 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium?
1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium has a molecular weight of 114.17 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-methyl-2,3-dihydropyrrol-1-ium is sourced from PubChem (CID 57073328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).