2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone

C12H8BrCl2NO2 — CID 3251399

IUPAC2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)CBr
InChIInChI=1S/C12H8BrCl2NO2/c1-6-10(9(17)5-13)12(16-18-6)11-7(14)3-2-4-8(11)15/h2-4H,5H2,1H3
InChIKeyAYIUSXHCQDHPHG-UHFFFAOYSA-N
MW349.01 g/mol
LogP4.53
Rot. Bonds3

About 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone

2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone (PubChem CID 3251399) has the molecular formula C12H8BrCl2NO2 and a molecular weight of 349.01 g/mol. Its IUPAC name is 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
PubChem CID3251399
Molecular FormulaC12H8BrCl2NO2
Molecular Weight349.01 g/mol
Exact Mass346.91
IUPAC Name2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)CBr
InChIInChI=1S/C12H8BrCl2NO2/c1-6-10(9(17)5-13)12(16-18-6)11-7(14)3-2-4-8(11)15/h2-4H,5H2,1H3
InChIKeyAYIUSXHCQDHPHG-UHFFFAOYSA-N
XLogP4.53
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.01
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one
CID 173416899
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 46232351
azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
N-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 714929
[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
CID 2781697
1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
CID 2798113
3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylbutyl)-1,2-oxazole-4-carboxamide
CID 718172
3-(2,6-dichlorophenyl)-5-methyl-N-pentan-2-yl-1,2-oxazole-4-carboxamide
CID 2886297
3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone (CID 3251399) is 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
The InChIKey is AYIUSXHCQDHPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2NO2/c1-6-10(9(17)5-13)12(16-18-6)11-7(14)3-2-4-8(11)15/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone has a molecular weight of 349.01 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 3251399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).