1-(2,3-dibromo-1-ethoxypropyl)benzotriazole

C11H13Br2N3O — CID 3794280

IUPAC1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
SMILESCCOC(C(Br)CBr)n1nnc2ccccc21
InChIInChI=1S/C11H13Br2N3O/c1-2-17-11(8(13)7-12)16-10-6-4-3-5-9(10)14-15-16/h3-6,8,11H,2,7H2,1H3
InChIKeyJWHALVJKYVKZPQ-UHFFFAOYSA-N
MW363.05 g/mol
LogP3.12
Rot. Bonds5

About 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole

1-(2,3-dibromo-1-ethoxypropyl)benzotriazole (PubChem CID 3794280) has the molecular formula C11H13Br2N3O and a molecular weight of 363.05 g/mol. Its IUPAC name is 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole.

Molecular Properties

Compound Name1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
PubChem CID3794280
Molecular FormulaC11H13Br2N3O
Molecular Weight363.05 g/mol
Exact Mass360.94
IUPAC Name1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
SMILESCCOC(C(Br)CBr)n1nnc2ccccc21
InChIInChI=1S/C11H13Br2N3O/c1-2-17-11(8(13)7-12)16-10-6-4-3-5-9(10)14-15-16/h3-6,8,11H,2,7H2,1H3
InChIKeyJWHALVJKYVKZPQ-UHFFFAOYSA-N
XLogP3.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
CID 3742071
1-[ethoxy-(2-methoxyphenyl)methyl]benzotriazole
CID 3641225
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901
1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
CID 3750406
1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole
CID 162787629
1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole
CID 10497309

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole?
The IUPAC name of 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole (CID 3794280) is 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole.
What is the SMILES notation for 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole?
The canonical SMILES for 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole is CCOC(C(Br)CBr)n1nnc2ccccc21.
What is the InChIKey of 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole?
The InChIKey is JWHALVJKYVKZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3O/c1-2-17-11(8(13)7-12)16-10-6-4-3-5-9(10)14-15-16/h3-6,8,11H,2,7H2,1H3.
What are the key properties of 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole?
1-(2,3-dibromo-1-ethoxypropyl)benzotriazole has a molecular weight of 363.05 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dibromo-1-ethoxypropyl)benzotriazole is sourced from PubChem (CID 3794280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).