5-but-3-enyl-1-methyl-2H-pyrrol-1-ium

C9H14N+ — CID 177450280

IUPAC5-but-3-enyl-1-methyl-2H-pyrrol-1-ium
SMILESC=CCCC1=[N+](C)CC=C1
InChIInChI=1S/C9H14N/c1-3-4-6-9-7-5-8-10(9)2/h3,5,7H,1,4,6,8H2,2H3/q+1
InChIKeyVYBOPZVFEJJCIC-UHFFFAOYSA-N
MW136.22 g/mol
LogP1.61
Rot. Bonds3

About 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium

5-but-3-enyl-1-methyl-2H-pyrrol-1-ium (PubChem CID 177450280) has the molecular formula C9H14N+ and a molecular weight of 136.22 g/mol. Its IUPAC name is 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium.

Molecular Properties

Compound Name5-but-3-enyl-1-methyl-2H-pyrrol-1-ium
PubChem CID177450280
Molecular FormulaC9H14N+
Molecular Weight136.22 g/mol
Exact Mass136.11
IUPAC Name5-but-3-enyl-1-methyl-2H-pyrrol-1-ium
SMILESC=CCCC1=[N+](C)CC=C1
InChIInChI=1S/C9H14N/c1-3-4-6-9-7-5-8-10(9)2/h3,5,7H,1,4,6,8H2,2H3/q+1
InChIKeyVYBOPZVFEJJCIC-UHFFFAOYSA-N
XLogP1.61
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-2H-pyrrole
CID 20725724
1,2,5-trimethyl-2H-pyrrol-1-ium
CID 20749699
1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium
CID 20749701
5-ethyl-1-methyl-2H-pyrrol-1-ium
CID 20749702
N-methylcyclopent-3-en-1-imine
CID 57004337
N-prop-2-enylcyclopent-3-en-1-imine
CID 57285270
6-Ethyl-2,5-dihydropyridine
CID 57319207
5-propyl-2H-pyrrole
CID 58270090
N,N-dimethyl-1-(2H-pyrrol-5-yl)methanamine
CID 58270096
5-pentyl-2H-pyrrole
CID 58270101
N-methylcyclopent-2-en-1-imine
CID 58544010
1,5-dimethyl-2H-pyrrol-1-ium
CID 58637135

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium?
The IUPAC name of 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium (CID 177450280) is 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium.
What is the SMILES notation for 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium?
The canonical SMILES for 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium is C=CCCC1=[N+](C)CC=C1.
What is the InChIKey of 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium?
The InChIKey is VYBOPZVFEJJCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N/c1-3-4-6-9-7-5-8-10(9)2/h3,5,7H,1,4,6,8H2,2H3/q+1.
What are the key properties of 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium?
5-but-3-enyl-1-methyl-2H-pyrrol-1-ium has a molecular weight of 136.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-1-methyl-2H-pyrrol-1-ium is sourced from PubChem (CID 177450280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).