2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate

C9H12BF4N3O2 — CID 11659181

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate
SMILESC[n+]1ccn(CCOC(=O)CC#N)c1.F[B-](F)(F)F
InChIInChI=1S/C9H12N3O2.BF4/c1-11-4-5-12(8-11)6-7-14-9(13)2-3-10;2-1(3,4)5/h4-5,8H,2,6-7H2,1H3;/q+1;-1
InChIKeyPZJQLVFHXZBLDS-UHFFFAOYSA-N
MW281.02 g/mol
LogP1.07
Rot. Bonds4

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate

2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate (PubChem CID 11659181) has the molecular formula C9H12BF4N3O2 and a molecular weight of 281.02 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate
PubChem CID11659181
Molecular FormulaC9H12BF4N3O2
Molecular Weight281.02 g/mol
Exact Mass281.10
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate
SMILESC[n+]1ccn(CCOC(=O)CC#N)c1.F[B-](F)(F)F
InChIInChI=1S/C9H12N3O2.BF4/c1-11-4-5-12(8-11)6-7-14-9(13)2-3-10;2-1(3,4)5/h4-5,8H,2,6-7H2,1H3;/q+1;-1
InChIKeyPZJQLVFHXZBLDS-UHFFFAOYSA-N
XLogP1.07
TPSA58.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.02
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 132601604
2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide
CID 159312036
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate
CID 11327143
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
CID 127029511
1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate
CID 139217860
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide
CID 167663958
2-(2H-triazol-4-yl)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate
CID 164942772
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate
CID 56649855

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate (CID 11659181) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate is C[n+]1ccn(CCOC(=O)CC#N)c1.F[B-](F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate?
The InChIKey is PZJQLVFHXZBLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3O2.BF4/c1-11-4-5-12(8-11)6-7-14-9(13)2-3-10;2-1(3,4)5/h4-5,8H,2,6-7H2,1H3;/q+1;-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate has a molecular weight of 281.02 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate is sourced from PubChem (CID 11659181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).