1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate

C9H15BF4N2 — CID 134716206

IUPAC1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate
SMILESCC=CCn1cc[n+](C)c1C.F[B-](F)(F)F
InChIInChI=1S/C9H15N2.BF4/c1-4-5-6-11-8-7-10(3)9(11)2;2-1(3,4)5/h4-5,7-8H,6H2,1-3H3;/q+1;-1
InChIKeyQCMKWMDOUOCZJX-UHFFFAOYSA-N
MW238.04 g/mol
LogP2.50
Rot. Bonds2

About 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate

1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate (PubChem CID 134716206) has the molecular formula C9H15BF4N2 and a molecular weight of 238.04 g/mol. Its IUPAC name is 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate
PubChem CID134716206
Molecular FormulaC9H15BF4N2
Molecular Weight238.04 g/mol
Exact Mass238.13
IUPAC Name1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate
SMILESCC=CCn1cc[n+](C)c1C.F[B-](F)(F)F
InChIInChI=1S/C9H15N2.BF4/c1-4-5-6-11-8-7-10(3)9(11)2;2-1(3,4)5/h4-5,7-8H,6H2,1-3H3;/q+1;-1
InChIKeyQCMKWMDOUOCZJX-UHFFFAOYSA-N
XLogP2.50
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.04
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate 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

2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
CID 87431121
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
1-ethyl-2,3-dimethylimidazol-3-ium;hexafluoroantimony(1-)
CID 160599976
1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 141212969
1,2-dimethyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazol-1-ium;tetrakis(oxygen(2-));rhenium
CID 139166159
1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium
CID 785054
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
1-(2-methoxyethyl)-2,3-dimethylimidazol-3-ium
CID 59602015
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dimethylimidazol-3-ium
CID 100942517
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium
CID 89251299
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
CID 102311499

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate (CID 134716206) is 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate is CC=CCn1cc[n+](C)c1C.F[B-](F)(F)F.
What is the InChIKey of 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate?
The InChIKey is QCMKWMDOUOCZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2.BF4/c1-4-5-6-11-8-7-10(3)9(11)2;2-1(3,4)5/h4-5,7-8H,6H2,1-3H3;/q+1;-1.
What are the key properties of 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate?
1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate has a molecular weight of 238.04 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 134716206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).