7-bromo-1-propan-2-ylbenzotriazole

C9H10BrN3 — CID 83681318

IUPAC7-bromo-1-propan-2-ylbenzotriazole
SMILESCC(C)n1nnc2cccc(Br)c21
InChIInChI=1S/C9H10BrN3/c1-6(2)13-9-7(10)4-3-5-8(9)11-12-13/h3-6H,1-2H3
InChIKeyHCWIGEVKVQFZIN-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.77
Rot. Bonds1

About 7-bromo-1-propan-2-ylbenzotriazole

7-bromo-1-propan-2-ylbenzotriazole (PubChem CID 83681318) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 7-bromo-1-propan-2-ylbenzotriazole.

Molecular Properties

Compound Name7-bromo-1-propan-2-ylbenzotriazole
PubChem CID83681318
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name7-bromo-1-propan-2-ylbenzotriazole
SMILESCC(C)n1nnc2cccc(Br)c21
InChIInChI=1S/C9H10BrN3/c1-6(2)13-9-7(10)4-3-5-8(9)11-12-13/h3-6H,1-2H3
InChIKeyHCWIGEVKVQFZIN-UHFFFAOYSA-N
XLogP2.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-propan-2-ylbenzotriazole?
The IUPAC name of 7-bromo-1-propan-2-ylbenzotriazole (CID 83681318) is 7-bromo-1-propan-2-ylbenzotriazole.
What is the SMILES notation for 7-bromo-1-propan-2-ylbenzotriazole?
The canonical SMILES for 7-bromo-1-propan-2-ylbenzotriazole is CC(C)n1nnc2cccc(Br)c21.
What is the InChIKey of 7-bromo-1-propan-2-ylbenzotriazole?
The InChIKey is HCWIGEVKVQFZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3/c1-6(2)13-9-7(10)4-3-5-8(9)11-12-13/h3-6H,1-2H3.
What are the key properties of 7-bromo-1-propan-2-ylbenzotriazole?
7-bromo-1-propan-2-ylbenzotriazole has a molecular weight of 240.10 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-propan-2-ylbenzotriazole is sourced from PubChem (CID 83681318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).