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

C9H5BrINO3 — CID 138495449

IUPACmethyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(I)oc2c1
InChIInChI=1S/C9H5BrINO3/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7/h2-3H,1H3
InChIKeyZMJJJZOIXGULJA-UHFFFAOYSA-N
MW381.95 g/mol
LogP2.98
Rot. Bonds1

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

methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate (PubChem CID 138495449) has the molecular formula C9H5BrINO3 and a molecular weight of 381.95 g/mol. Its IUPAC name is methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate
PubChem CID138495449
Molecular FormulaC9H5BrINO3
Molecular Weight381.95 g/mol
Exact Mass380.85
IUPAC Namemethyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(I)oc2c1
InChIInChI=1S/C9H5BrINO3/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7/h2-3H,1H3
InChIKeyZMJJJZOIXGULJA-UHFFFAOYSA-N
XLogP2.98
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
CID 138495450
methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate
CID 155319343
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate
CID 146458630
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate
CID 177331102
methyl 6-bromo-8-fluoroquinoline-3-carboxylate
CID 138106125

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate (CID 138495449) is methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate is COC(=O)c1cc(Br)c2nc(I)oc2c1.
What is the InChIKey of methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate?
The InChIKey is ZMJJJZOIXGULJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrINO3/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7/h2-3H,1H3.
What are the key properties of methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate?
methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate has a molecular weight of 381.95 g/mol, XLogP of 2.98, 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-iodo-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 138495449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).