1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole

C11H12BrN3O — CID 3694394

IUPAC1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole
SMILESCCOC(=CCBr)n1nnc2ccccc21
InChIInChI=1S/C11H12BrN3O/c1-2-16-11(7-8-12)15-10-6-4-3-5-9(10)13-14-15/h3-7H,2,8H2,1H3
InChIKeyFVQPAKDRPPDTPI-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.66
Rot. Bonds4

About 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole

1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole (PubChem CID 3694394) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole.

Molecular Properties

Compound Name1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole
PubChem CID3694394
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole
SMILESCCOC(=CCBr)n1nnc2ccccc21
InChIInChI=1S/C11H12BrN3O/c1-2-16-11(7-8-12)15-10-6-4-3-5-9(10)13-14-15/h3-7H,2,8H2,1H3
InChIKeyFVQPAKDRPPDTPI-UHFFFAOYSA-N
XLogP2.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole
CID 23691160
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)-1-bromobut-1-enyl]benzotriazole
CID 26793587
(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
CID 126613436
1-[(E)-2-ethoxy-1-phenoxy-2-phenylethenyl]benzotriazole
CID 6517471
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
benzotriazol-1-yl-(2-ethoxyphenyl)methanone
CID 3418628
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole?
The IUPAC name of 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole (CID 3694394) is 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole.
What is the SMILES notation for 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole?
The canonical SMILES for 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole is CCOC(=CCBr)n1nnc2ccccc21.
What is the InChIKey of 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole?
The InChIKey is FVQPAKDRPPDTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-2-16-11(7-8-12)15-10-6-4-3-5-9(10)13-14-15/h3-7H,2,8H2,1H3.
What are the key properties of 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole?
1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole has a molecular weight of 282.14 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole is sourced from PubChem (CID 3694394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).