dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate

C13H10BrNO5 — CID 102953674

IUPACdimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccc(Br)cc2)oc1C(=O)OC
InChIInChI=1S/C13H10BrNO5/c1-18-12(16)9-10(13(17)19-2)20-11(15-9)7-3-5-8(14)6-4-7/h3-6H,1-2H3
InChIKeyYGMZLMHJSVUCIP-UHFFFAOYSA-N
MW340.13 g/mol
LogP2.68
Rot. Bonds3

About dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate

dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate (PubChem CID 102953674) has the molecular formula C13H10BrNO5 and a molecular weight of 340.13 g/mol. Its IUPAC name is dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
PubChem CID102953674
Molecular FormulaC13H10BrNO5
Molecular Weight340.13 g/mol
Exact Mass338.97
IUPAC Namedimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccc(Br)cc2)oc1C(=O)OC
InChIInChI=1S/C13H10BrNO5/c1-18-12(16)9-10(13(17)19-2)20-11(15-9)7-3-5-8(14)6-4-7/h3-6H,1-2H3
InChIKeyYGMZLMHJSVUCIP-UHFFFAOYSA-N
XLogP2.68
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate (CID 102953674) is dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate is COC(=O)c1nc(-c2ccc(Br)cc2)oc1C(=O)OC.
What is the InChIKey of dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate?
The InChIKey is YGMZLMHJSVUCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO5/c1-18-12(16)9-10(13(17)19-2)20-11(15-9)7-3-5-8(14)6-4-7/h3-6H,1-2H3.
What are the key properties of dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate?
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate has a molecular weight of 340.13 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 102953674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).