benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate

C13H14BF4N2O2- — CID 21251925

IUPACbenzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate
SMILESCCn1ccnc1C(=O)OCc1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C13H14N2O2.BF4/c1-2-15-9-8-14-12(15)13(16)17-10-11-6-4-3-5-7-11;2-1(3,4)5/h3-9H,2,10H2,1H3;/q;-1
InChIKeyLUYFRIXHAIBAKA-UHFFFAOYSA-N
MW317.07 g/mol
LogP3.56
Rot. Bonds4

About benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate

benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate (PubChem CID 21251925) has the molecular formula C13H14BF4N2O2- and a molecular weight of 317.07 g/mol. Its IUPAC name is benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate.

Molecular Properties

Compound Namebenzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate
PubChem CID21251925
Molecular FormulaC13H14BF4N2O2-
Molecular Weight317.07 g/mol
Exact Mass317.11
IUPAC Namebenzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate
SMILESCCn1ccnc1C(=O)OCc1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C13H14N2O2.BF4/c1-2-15-9-8-14-12(15)13(16)17-10-11-6-4-3-5-7-11;2-1(3,4)5/h3-9H,2,10H2,1H3;/q;-1
InChIKeyLUYFRIXHAIBAKA-UHFFFAOYSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.07
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylimidazol-2-yl)-(2-methylphenyl)methanone
CID 61316085
2-(1-ethylimidazol-2-yl)-2-oxoacetic acid
CID 66669024
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]imidazole-2-carboxylate
CID 56861647
1-(1-ethylimidazol-2-yl)-2-methyl-2-phenylpropan-1-one
CID 63975640
1-(1-ethylimidazol-2-yl)-2-phenylsulfanylethanone
CID 65141818
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate
CID 129117305
[2-(2-aminoethyl)phenyl]-(1-ethylimidazol-2-yl)methanone
CID 116577477
benzyl 2-propylimidazole-1-carboxylate
CID 67949202
benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate
CID 134434153
[(2S)-1-oxo-1-[1-(phenylmethoxymethyl)imidazol-2-yl]propan-2-yl]carbamic acid
CID 68588264

Frequently Asked Questions

What is the IUPAC name of benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate?
The IUPAC name of benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate (CID 21251925) is benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate.
What is the SMILES notation for benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate?
The canonical SMILES for benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate is CCn1ccnc1C(=O)OCc1ccccc1.F[B-](F)(F)F.
What is the InChIKey of benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate?
The InChIKey is LUYFRIXHAIBAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.BF4/c1-2-15-9-8-14-12(15)13(16)17-10-11-6-4-3-5-7-11;2-1(3,4)5/h3-9H,2,10H2,1H3;/q;-1.
What are the key properties of benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate?
benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate has a molecular weight of 317.07 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-ethylimidazole-2-carboxylate tetrafluoroborate is sourced from PubChem (CID 21251925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).