[2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

C16H12BrN3O3 — CID 1203750

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O3/c17-12-7-5-11(6-8-12)15(21)10-23-16(22)9-20-14-4-2-1-3-13(14)18-19-20/h1-8H,9-10H2
InChIKeyPZQFAQSYYHTQRV-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.62
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (PubChem CID 1203750) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
PubChem CID1203750
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O3/c17-12-7-5-11(6-8-12)15(21)10-23-16(22)9-20-14-4-2-1-3-13(14)18-19-20/h1-8H,9-10H2
InChIKeyPZQFAQSYYHTQRV-UHFFFAOYSA-N
XLogP2.62
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
CID 3132192
2-(4-fluorophenyl)-2-oxoethyl 1H-benzotriazol-1-ylacetate
CID 951091
2-(Benzotriazol-1-yl)-1-(4-bromophenyl)ethanone
CID 761840
Benzotriazol-1-yl-acetic acid 2-(3,4-dichloro-phenyl)-2-oxo-ethyl ester
CID 1139588
Benzotriazol-1-yl-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 802044
Benzotriazol-1-yl-acetic acid 2-(4-chloro-phenyl)-2-oxo-ethyl ester
CID 802047
2-(Benzotriazol-1-yl)-1-(3-bromophenyl)ethanone
CID 60746809
Benzotriazol-1-yl-acetic acid 2-(3-bromo-4-methoxy-phenyl)-2-oxo-ethyl ester
CID 653067
1-(4-Bromophenyl)-2-(3-methylbenzotriazol-3-ium-1-yl)ethanone bromide
CID 16189482
3-(1H-Benzotriazol-1-yl)-1-(4-fluorobenzoyl)ethyl benzoate
CID 139073138
2-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl benzoate
CID 139073415
2-(Benzotriazol-1-yl)-2-methoxy-1-phenylethanone
CID 3528074

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (CID 1203750) is [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is O=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The InChIKey is PZQFAQSYYHTQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c17-12-7-5-11(6-8-12)15(21)10-23-16(22)9-20-14-4-2-1-3-13(14)18-19-20/h1-8H,9-10H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate has a molecular weight of 374.19 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 1203750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).