methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate

C10H8BrNO3 — CID 138495450

IUPACmethyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(C)oc2c1
InChIInChI=1S/C10H8BrNO3/c1-5-12-9-7(11)3-6(10(13)14-2)4-8(9)15-5/h3-4H,1-2H3
InChIKeyYMUQFMOBIYUVPM-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.69
Rot. Bonds1

About methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate

methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate (PubChem CID 138495450) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
PubChem CID138495450
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(C)oc2c1
InChIInChI=1S/C10H8BrNO3/c1-5-12-9-7(11)3-6(10(13)14-2)4-8(9)15-5/h3-4H,1-2H3
InChIKeyYMUQFMOBIYUVPM-UHFFFAOYSA-N
XLogP2.69
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate
CID 138495449
methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate
CID 155319343
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849
methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate
CID 139561433
methyl 2-methylfuro[3,2-b]pyridine-6-carboxylate
CID 135314614
methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate
CID 146458630
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
dimethyl 8-methylquinoline-3,6-dicarboxylate
CID 164676656
methyl 5-bromo-6-hydrazinylpyridine-3-carboxylate
CID 58208024

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate (CID 138495450) is methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate is COC(=O)c1cc(Br)c2nc(C)oc2c1.
What is the InChIKey of methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate?
The InChIKey is YMUQFMOBIYUVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-5-12-9-7(11)3-6(10(13)14-2)4-8(9)15-5/h3-4H,1-2H3.
What are the key properties of methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate?
methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate has a molecular weight of 270.08 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 138495450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).