3-(3-bromopropyl)-1,2,3-benzotriazin-4-one

C10H10BrN3O — CID 3779971

IUPAC3-(3-bromopropyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CCCBr
InChIInChI=1S/C10H10BrN3O/c11-6-3-7-14-10(15)8-4-1-2-5-9(8)12-13-14/h1-2,4-5H,3,6-7H2
InChIKeyQQGYPMITAXMAHJ-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.58
Rot. Bonds3

About 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one

3-(3-bromopropyl)-1,2,3-benzotriazin-4-one (PubChem CID 3779971) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(3-bromopropyl)-1,2,3-benzotriazin-4-one
PubChem CID3779971
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name3-(3-bromopropyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CCCBr
InChIInChI=1S/C10H10BrN3O/c11-6-3-7-14-10(15)8-4-1-2-5-9(8)12-13-14/h1-2,4-5H,3,6-7H2
InChIKeyQQGYPMITAXMAHJ-UHFFFAOYSA-N
XLogP1.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one (CID 3779971) is 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CCCBr.
What is the InChIKey of 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one?
The InChIKey is QQGYPMITAXMAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c11-6-3-7-14-10(15)8-4-1-2-5-9(8)12-13-14/h1-2,4-5H,3,6-7H2.
What are the key properties of 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one?
3-(3-bromopropyl)-1,2,3-benzotriazin-4-one has a molecular weight of 268.11 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 3779971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).