methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate

C13H14BrNO3 — CID 66690849

IUPACmethyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)12-15-9-6-7(11(16)17-4)5-8(14)10(9)18-12/h5-6H,1-4H3
InChIKeyRDEFQSFPEPLTBD-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.67
Rot. Bonds1

About methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate

methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate (PubChem CID 66690849) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
PubChem CID66690849
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namemethyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)12-15-9-6-7(11(16)17-4)5-8(14)10(9)18-12/h5-6H,1-4H3
InChIKeyRDEFQSFPEPLTBD-UHFFFAOYSA-N
XLogP3.67
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
CID 138495450
1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone
CID 82233431
methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate
CID 139561433
methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate
CID 138495449
methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate
CID 135148185
2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid
CID 84696633
methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 168545389
7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate
CID 159868625
methyl 5-bromoquinazoline-7-carboxylate
CID 171373776
methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate
CID 83920390
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate (CID 66690849) is methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(Br)c2oc(C(C)(C)C)nc2c1.
What is the InChIKey of methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate?
The InChIKey is RDEFQSFPEPLTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2,3)12-15-9-6-7(11(16)17-4)5-8(14)10(9)18-12/h5-6H,1-4H3.
What are the key properties of methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate?
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 66690849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).