1-imino-2,5-dimethylpyrrol-1-ium

C6H9N2+ — CID 69370350

IUPAC1-imino-2,5-dimethylpyrrol-1-ium
SMILES[H]N=[N+]1C(C)=CC=C1C
InChIInChI=1S/C6H9N2/c1-5-3-4-6(2)8(5)7/h3-4,7H,1-2H3/q+1
InChIKeyWGIQGFFDGCESNC-UHFFFAOYSA-N
MW109.15 g/mol
LogP1.85
Rot. Bonds

About 1-imino-2,5-dimethylpyrrol-1-ium

1-imino-2,5-dimethylpyrrol-1-ium (PubChem CID 69370350) has the molecular formula C6H9N2+ and a molecular weight of 109.15 g/mol. Its IUPAC name is 1-imino-2,5-dimethylpyrrol-1-ium.

Molecular Properties

Compound Name1-imino-2,5-dimethylpyrrol-1-ium
PubChem CID69370350
Molecular FormulaC6H9N2+
Molecular Weight109.15 g/mol
Exact Mass109.08
IUPAC Name1-imino-2,5-dimethylpyrrol-1-ium
SMILES[H]N=[N+]1C(C)=CC=C1C
InChIInChI=1S/C6H9N2/c1-5-3-4-6(2)8(5)7/h3-4,7H,1-2H3/q+1
InChIKeyWGIQGFFDGCESNC-UHFFFAOYSA-N
XLogP1.85
TPSA26.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imino-2,5-dimethylpyrrol-1-ium?
The IUPAC name of 1-imino-2,5-dimethylpyrrol-1-ium (CID 69370350) is 1-imino-2,5-dimethylpyrrol-1-ium.
What is the SMILES notation for 1-imino-2,5-dimethylpyrrol-1-ium?
The canonical SMILES for 1-imino-2,5-dimethylpyrrol-1-ium is [H]N=[N+]1C(C)=CC=C1C.
What is the InChIKey of 1-imino-2,5-dimethylpyrrol-1-ium?
The InChIKey is WGIQGFFDGCESNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2/c1-5-3-4-6(2)8(5)7/h3-4,7H,1-2H3/q+1.
What are the key properties of 1-imino-2,5-dimethylpyrrol-1-ium?
1-imino-2,5-dimethylpyrrol-1-ium has a molecular weight of 109.15 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-2,5-dimethylpyrrol-1-ium is sourced from PubChem (CID 69370350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).