1-methylpyrrol-1-ium-1-amine

C5H9N2+ — CID 57123448

IUPAC1-methylpyrrol-1-ium-1-amine
SMILESC[N+]1(N)C=CC=C1
InChIInChI=1S/C5H9N2/c1-7(6)4-2-3-5-7/h2-5H,6H2,1H3/q+1
InChIKeyMSLFJOFLENKYHK-UHFFFAOYSA-N
MW97.14 g/mol
LogP0.35
Rot. Bonds

About 1-methylpyrrol-1-ium-1-amine

1-methylpyrrol-1-ium-1-amine (PubChem CID 57123448) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 1-methylpyrrol-1-ium-1-amine.

Molecular Properties

Compound Name1-methylpyrrol-1-ium-1-amine
PubChem CID57123448
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name1-methylpyrrol-1-ium-1-amine
SMILESC[N+]1(N)C=CC=C1
InChIInChI=1S/C5H9N2/c1-7(6)4-2-3-5-7/h2-5H,6H2,1H3/q+1
InChIKeyMSLFJOFLENKYHK-UHFFFAOYSA-N
XLogP0.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrol-1-ium-1-amine?
The IUPAC name of 1-methylpyrrol-1-ium-1-amine (CID 57123448) is 1-methylpyrrol-1-ium-1-amine.
What is the SMILES notation for 1-methylpyrrol-1-ium-1-amine?
The canonical SMILES for 1-methylpyrrol-1-ium-1-amine is C[N+]1(N)C=CC=C1.
What is the InChIKey of 1-methylpyrrol-1-ium-1-amine?
The InChIKey is MSLFJOFLENKYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2/c1-7(6)4-2-3-5-7/h2-5H,6H2,1H3/q+1.
What are the key properties of 1-methylpyrrol-1-ium-1-amine?
1-methylpyrrol-1-ium-1-amine has a molecular weight of 97.14 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrol-1-ium-1-amine is sourced from PubChem (CID 57123448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).