ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate

C11H10BrNO3 — CID 168825360

IUPACethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate
SMILESCCOC(=O)c1c(C)cc(Br)c2ncoc12
InChIInChI=1S/C11H10BrNO3/c1-3-15-11(14)8-6(2)4-7(12)9-10(8)16-5-13-9/h4-5H,3H2,1-2H3
InChIKeyLUADZSMLHDUTDP-UHFFFAOYSA-N
MW284.11 g/mol
LogP3.08
Rot. Bonds2

About ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate

ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate (PubChem CID 168825360) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate
PubChem CID168825360
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Nameethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate
SMILESCCOC(=O)c1c(C)cc(Br)c2ncoc12
InChIInChI=1S/C11H10BrNO3/c1-3-15-11(14)8-6(2)4-7(12)9-10(8)16-5-13-9/h4-5H,3H2,1-2H3
InChIKeyLUADZSMLHDUTDP-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 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
ethyl 1,3-benzoxazole-4-carboxylate
CID 131699993
ethyl 3-bromo-5-fluoropyridine-4-carboxylate
CID 46311470
ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate
CID 161070409
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
ethyl 6-amino-3-bromo-2,4-dimethylbenzoate
CID 107575684
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate?
The IUPAC name of ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate (CID 168825360) is ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate is CCOC(=O)c1c(C)cc(Br)c2ncoc12.
What is the InChIKey of ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate?
The InChIKey is LUADZSMLHDUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-3-15-11(14)8-6(2)4-7(12)9-10(8)16-5-13-9/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate?
ethyl 4-bromo-6-methyl-1,3-benzoxazole-7-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 4-bromo-6-methyl-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 168825360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).