ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate

C11H10BrNO3 — CID 134129683

IUPACethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2ccc(Br)c(C)c12
InChIInChI=1S/C11H10BrNO3/c1-3-15-11(14)10-9-6(2)7(12)4-5-8(9)16-13-10/h4-5H,3H2,1-2H3
InChIKeyUMETZWGUUWPXPZ-UHFFFAOYSA-N
MW284.11 g/mol
LogP3.08
Rot. Bonds2

About ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate

ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate (PubChem CID 134129683) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate
PubChem CID134129683
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Nameethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2ccc(Br)c(C)c12
InChIInChI=1S/C11H10BrNO3/c1-3-15-11(14)10-9-6(2)7(12)4-5-8(9)16-13-10/h4-5H,3H2,1-2H3
InChIKeyUMETZWGUUWPXPZ-UHFFFAOYSA-N
XLogP3.08
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-iodo-1,2-benzoxazole-3-carboxylate
CID 123135308
ethyl 5-methyl-1,2-benzoxazole-3-carboxylate
CID 118564146
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 5-amino-4-methyl-1,2-oxazole-3-carboxylate
CID 68805787
ethyl 4-bromo-5-ethyl-1,2-oxazole-3-carboxylate
CID 23006238
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate
CID 70451486
ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate
CID 66793071
ethyl 2-(5-ethyl-4-hydroxy-1,2-benzoxazol-3-yl)acetate
CID 167001401
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate (CID 134129683) is ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate is CCOC(=O)c1noc2ccc(Br)c(C)c12.
What is the InChIKey of ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate?
The InChIKey is UMETZWGUUWPXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-3-15-11(14)10-9-6(2)7(12)4-5-8(9)16-13-10/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate?
ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate has a molecular weight of 284.11 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 134129683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).