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

C14H12BrNO5 — CID 102953733

IUPACdimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)c(Br)c2)oc1C(=O)OC
InChIInChI=1S/C14H12BrNO5/c1-7-4-5-8(6-9(7)15)12-16-10(13(17)19-2)11(21-12)14(18)20-3/h4-6H,1-3H3
InChIKeyNGPBFKIWEWKZEX-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.99
Rot. Bonds3

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

dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate (PubChem CID 102953733) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
PubChem CID102953733
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Namedimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)c(Br)c2)oc1C(=O)OC
InChIInChI=1S/C14H12BrNO5/c1-7-4-5-8(6-9(7)15)12-16-10(13(17)19-2)11(21-12)14(18)20-3/h4-6H,1-3H3
InChIKeyNGPBFKIWEWKZEX-UHFFFAOYSA-N
XLogP2.99
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate (CID 102953733) is dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate is COC(=O)c1nc(-c2ccc(C)c(Br)c2)oc1C(=O)OC.
What is the InChIKey of dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate?
The InChIKey is NGPBFKIWEWKZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c1-7-4-5-8(6-9(7)15)12-16-10(13(17)19-2)11(21-12)14(18)20-3/h4-6H,1-3H3.
What are the key properties of dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate?
dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate has a molecular weight of 354.16 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 102953733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).