2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone

C14H10BrN3O — CID 761840

IUPAC2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2
InChIKeyVGUSWIHOGHPDPF-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.08
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone

2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone (PubChem CID 761840) has the molecular formula C14H10BrN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone
PubChem CID761840
Molecular FormulaC14H10BrN3O
Molecular Weight316.16 g/mol
Exact Mass315.00
IUPAC Name2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2
InChIKeyVGUSWIHOGHPDPF-UHFFFAOYSA-N
XLogP3.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone (CID 761840) is 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone is O=C(Cn1nnc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone?
The InChIKey is VGUSWIHOGHPDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone?
2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone has a molecular weight of 316.16 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 761840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).