1-methylpyrrol-1-ium-1,3-diamine

C5H10N3+ — CID 69341598

IUPAC1-methylpyrrol-1-ium-1,3-diamine
SMILESC[N+]1(N)C=CC(N)=C1
InChIInChI=1S/C5H10N3/c1-8(7)3-2-5(6)4-8/h2-4H,6-7H2,1H3/q+1
InChIKeyGXEHKCDVYJLCOI-UHFFFAOYSA-N
MW112.16 g/mol
LogP-0.37
Rot. Bonds

About 1-methylpyrrol-1-ium-1,3-diamine

1-methylpyrrol-1-ium-1,3-diamine (PubChem CID 69341598) has the molecular formula C5H10N3+ and a molecular weight of 112.16 g/mol. Its IUPAC name is 1-methylpyrrol-1-ium-1,3-diamine.

Molecular Properties

Compound Name1-methylpyrrol-1-ium-1,3-diamine
PubChem CID69341598
Molecular FormulaC5H10N3+
Molecular Weight112.16 g/mol
Exact Mass112.09
IUPAC Name1-methylpyrrol-1-ium-1,3-diamine
SMILESC[N+]1(N)C=CC(N)=C1
InChIInChI=1S/C5H10N3/c1-8(7)3-2-5(6)4-8/h2-4H,6-7H2,1H3/q+1
InChIKeyGXEHKCDVYJLCOI-UHFFFAOYSA-N
XLogP-0.37
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.16
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-1,3-diamine?
The IUPAC name of 1-methylpyrrol-1-ium-1,3-diamine (CID 69341598) is 1-methylpyrrol-1-ium-1,3-diamine.
What is the SMILES notation for 1-methylpyrrol-1-ium-1,3-diamine?
The canonical SMILES for 1-methylpyrrol-1-ium-1,3-diamine is C[N+]1(N)C=CC(N)=C1.
What is the InChIKey of 1-methylpyrrol-1-ium-1,3-diamine?
The InChIKey is GXEHKCDVYJLCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3/c1-8(7)3-2-5(6)4-8/h2-4H,6-7H2,1H3/q+1.
What are the key properties of 1-methylpyrrol-1-ium-1,3-diamine?
1-methylpyrrol-1-ium-1,3-diamine has a molecular weight of 112.16 g/mol, XLogP of -0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrol-1-ium-1,3-diamine is sourced from PubChem (CID 69341598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).