5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole

C12H11BrClNO — CID 65180226

IUPAC5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole
SMILESCc1cc(Br)ccc1-c1cnc(CCCl)o1
InChIInChI=1S/C12H11BrClNO/c1-8-6-9(13)2-3-10(8)11-7-15-12(16-11)4-5-14/h2-3,6-7H,4-5H2,1H3
InChIKeyQJLONNJAFWZYPB-UHFFFAOYSA-N
MW300.58 g/mol
LogP4.19
Rot. Bonds3

About 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole

5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole (PubChem CID 65180226) has the molecular formula C12H11BrClNO and a molecular weight of 300.58 g/mol. Its IUPAC name is 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole
PubChem CID65180226
Molecular FormulaC12H11BrClNO
Molecular Weight300.58 g/mol
Exact Mass298.97
IUPAC Name5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole
SMILESCc1cc(Br)ccc1-c1cnc(CCCl)o1
InChIInChI=1S/C12H11BrClNO/c1-8-6-9(13)2-3-10(8)11-7-15-12(16-11)4-5-14/h2-3,6-7H,4-5H2,1H3
InChIKeyQJLONNJAFWZYPB-UHFFFAOYSA-N
XLogP4.19
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-methylmethanamine
CID 65179261
3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65186973
N-[2-[5-(5-bromo-2-methylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65309183
N-[2-[5-(5-bromo-2-methylphenyl)-1,3-oxazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 65309326
3-[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 107941921
2-[5-(5-bromo-2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65183441
2-(2-chloroethyl)-5-(4-chloro-2-fluorophenyl)-1,3-oxazole
CID 65179480
2-(2-chloroethyl)-5-(1,3-dimethylpyrazol-4-yl)-1,3-oxazole
CID 102802514
3-[5-(4-bromo-2-chlorophenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 65187377
N-[1-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65181758
2-(5-bromo-2-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 65307879
2-(3-chloropropyl)-5-(2,5-dimethylfuran-3-yl)-1,3-oxazole
CID 65179613

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole?
The IUPAC name of 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole (CID 65180226) is 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole?
The canonical SMILES for 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole is Cc1cc(Br)ccc1-c1cnc(CCCl)o1.
What is the InChIKey of 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole?
The InChIKey is QJLONNJAFWZYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO/c1-8-6-9(13)2-3-10(8)11-7-15-12(16-11)4-5-14/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole?
5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole has a molecular weight of 300.58 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole is sourced from PubChem (CID 65180226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).