2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide

C15H14BrN3O — CID 11759359

IUPAC2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide
SMILESC[n+]1nn(CC(=O)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C15H14N3O.BrH/c1-17-13-9-5-6-10-14(13)18(16-17)11-15(19)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyNWDNTGKEORSIKD-UHFFFAOYSA-M
MW332.20 g/mol
LogP-1.25
Rot. Bonds3

About 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide

2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide (PubChem CID 11759359) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide
PubChem CID11759359
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide
SMILESC[n+]1nn(CC(=O)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C15H14N3O.BrH/c1-17-13-9-5-6-10-14(13)18(16-17)11-15(19)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyNWDNTGKEORSIKD-UHFFFAOYSA-M
XLogP-1.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide (CID 11759359) is 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide is C[n+]1nn(CC(=O)c2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide?
The InChIKey is NWDNTGKEORSIKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N3O.BrH/c1-17-13-9-5-6-10-14(13)18(16-17)11-15(19)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide?
2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide has a molecular weight of 332.20 g/mol, XLogP of -1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone bromide is sourced from PubChem (CID 11759359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).