4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole

C11H10BrN3O2 — CID 55066662

IUPAC4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
SMILESBrCc1cn(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C11H10BrN3O2/c12-6-8-7-15(14-13-8)9-1-2-10-11(5-9)17-4-3-16-10/h1-2,5,7H,3-4,6H2
InChIKeySDEQSYQPDSWQBN-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.93
Rot. Bonds2

About 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole

4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole (PubChem CID 55066662) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
PubChem CID55066662
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
SMILESBrCc1cn(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C11H10BrN3O2/c12-6-8-7-15(14-13-8)9-1-2-10-11(5-9)17-4-3-16-10/h1-2,5,7H,3-4,6H2
InChIKeySDEQSYQPDSWQBN-UHFFFAOYSA-N
XLogP1.93
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole (CID 55066662) is 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole is BrCc1cn(-c2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole?
The InChIKey is SDEQSYQPDSWQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c12-6-8-7-15(14-13-8)9-1-2-10-11(5-9)17-4-3-16-10/h1-2,5,7H,3-4,6H2.
What are the key properties of 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole?
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole has a molecular weight of 296.12 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole is sourced from PubChem (CID 55066662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).