lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole

C11H12LiN3O — CID 23691160

IUPAClithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole
SMILES[CH2-]/C=C(\OCC)n1nnc2ccccc21.[Li+]
InChIInChI=1S/C11H12N3O.Li/c1-3-11(15-4-2)14-10-8-6-5-7-9(10)12-13-14;/h3,5-8H,1,4H2,2H3;/q-1;+1/b11-3-;
InChIKeyKOIGIIXLIFFSNE-PHXMKGPASA-N
MW209.18 g/mol
LogP-0.90
Rot. Bonds3

About lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole

lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole (PubChem CID 23691160) has the molecular formula C11H12LiN3O and a molecular weight of 209.18 g/mol. Its IUPAC name is lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole.

Molecular Properties

Compound Namelithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole
PubChem CID23691160
Molecular FormulaC11H12LiN3O
Molecular Weight209.18 g/mol
Exact Mass209.11
IUPAC Namelithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole
SMILES[CH2-]/C=C(\OCC)n1nnc2ccccc21.[Li+]
InChIInChI=1S/C11H12N3O.Li/c1-3-11(15-4-2)14-10-8-6-5-7-9(10)12-13-14;/h3,5-8H,1,4H2,2H3;/q-1;+1/b11-3-;
InChIKeyKOIGIIXLIFFSNE-PHXMKGPASA-N
XLogP-0.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole
CID 3694394
1-[(Z)-3-diphenylphosphoryl-1-ethoxyprop-1-enyl]benzotriazole
CID 6063692
1-[(E)-1-ethoxy-3,4-diphenylbut-1-enyl]benzotriazole
CID 10499342
1-[(E)-2-ethoxy-1-phenoxy-2-phenylethenyl]benzotriazole
CID 6517471
benzotriazol-1-yl-(2-ethoxyphenyl)methanone
CID 3418628
1-[(E)-1-bromobut-1-enyl]benzotriazole
CID 26793587
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
hexyl benzotriazole-1-carboxylate
CID 67887474
octadecyl benzotriazole-1-carboxylate
CID 174727674
ethyl N-(benzotriazol-1-yl)carbamate
CID 71192391
ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate
CID 28661303

Frequently Asked Questions

What is the IUPAC name of lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole?
The IUPAC name of lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole (CID 23691160) is lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole.
What is the SMILES notation for lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole?
The canonical SMILES for lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole is [CH2-]/C=C(\OCC)n1nnc2ccccc21.[Li+].
What is the InChIKey of lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole?
The InChIKey is KOIGIIXLIFFSNE-PHXMKGPASA-N. The full InChI is InChI=1S/C11H12N3O.Li/c1-3-11(15-4-2)14-10-8-6-5-7-9(10)12-13-14;/h3,5-8H,1,4H2,2H3;/q-1;+1/b11-3-;.
What are the key properties of lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole?
lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole has a molecular weight of 209.18 g/mol, XLogP of -0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole is sourced from PubChem (CID 23691160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).