1-methyl-3H-pyrrol-1-ium-2-amine

C5H9N2+ — CID 123481387

IUPAC1-methyl-3H-pyrrol-1-ium-2-amine
SMILESC[N+]1=C(N)CC=C1
InChIInChI=1S/C5H8N2/c1-7-4-2-3-5(7)6/h2,4,6H,3H2,1H3/p+1
InChIKeyHAWWUZJOTMLKNG-UHFFFAOYSA-O
MW97.14 g/mol
LogP-0.10
Rot. Bonds

About 1-methyl-3H-pyrrol-1-ium-2-amine

1-methyl-3H-pyrrol-1-ium-2-amine (PubChem CID 123481387) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 1-methyl-3H-pyrrol-1-ium-2-amine.

Molecular Properties

Compound Name1-methyl-3H-pyrrol-1-ium-2-amine
PubChem CID123481387
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name1-methyl-3H-pyrrol-1-ium-2-amine
SMILESC[N+]1=C(N)CC=C1
InChIInChI=1S/C5H8N2/c1-7-4-2-3-5(7)6/h2,4,6H,3H2,1H3/p+1
InChIKeyHAWWUZJOTMLKNG-UHFFFAOYSA-O
XLogP-0.10
TPSA29.03 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 ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3H-pyrrol-2-amine
CID 18685835
3,4-Dihydropyridin-2-amine;ethane
CID 53749850
N'-[(E)-pent-1-enyl]ethanimidamide
CID 57091878
N'-[(1Z)-buta-1,3-dienyl]propanimidamide
CID 89008112
N'-[(Z)-but-1-enyl]ethanimidamide
CID 89322230
N-[(Z)-but-1-enyl]-N'-methylethanimidamide
CID 89347354
(3-Ethenyl-1,3-dihydropyrrol-2-ylidene)-ethyl-methylazanium
CID 91426073
N'-prop-1-enylethanimidamide
CID 91572232
ethane;3H-pyrrol-2-amine
CID 91616708
1-methyl-3H-pyrrol-2-imine
CID 100937012
N'-[(Z)-but-1-enyl]propanimidamide
CID 124182432
N'-[(Z)-pent-1-enyl]ethanimidamide
CID 126636252

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3H-pyrrol-1-ium-2-amine?
The IUPAC name of 1-methyl-3H-pyrrol-1-ium-2-amine (CID 123481387) is 1-methyl-3H-pyrrol-1-ium-2-amine.
What is the SMILES notation for 1-methyl-3H-pyrrol-1-ium-2-amine?
The canonical SMILES for 1-methyl-3H-pyrrol-1-ium-2-amine is C[N+]1=C(N)CC=C1.
What is the InChIKey of 1-methyl-3H-pyrrol-1-ium-2-amine?
The InChIKey is HAWWUZJOTMLKNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2/c1-7-4-2-3-5(7)6/h2,4,6H,3H2,1H3/p+1.
What are the key properties of 1-methyl-3H-pyrrol-1-ium-2-amine?
1-methyl-3H-pyrrol-1-ium-2-amine has a molecular weight of 97.14 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3H-pyrrol-1-ium-2-amine is sourced from PubChem (CID 123481387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).