methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate

C15H10BrNO3 — CID 91682443

IUPACmethyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C15H10BrNO3/c1-19-15(18)10-5-6-13-12(8-10)17-14(20-13)9-3-2-4-11(16)7-9/h2-8H,1H3
InChIKeyJJHARFCVCDUCGZ-UHFFFAOYSA-N
MW332.15 g/mol
LogP4.04
Rot. Bonds2

About methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate

methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 91682443) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
PubChem CID91682443
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Namemethyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C15H10BrNO3/c1-19-15(18)10-5-6-13-12(8-10)17-14(20-13)9-3-2-4-11(16)7-9/h2-8H,1H3
InChIKeyJJHARFCVCDUCGZ-UHFFFAOYSA-N
XLogP4.04
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 29244185
methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate
CID 59132779
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159
dimethyl 2-(3-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953612
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
CID 1348510
methyl 2-(5-oxo-3-phenyl-2H-furan-4-yl)-1,3-benzoxazole-5-carboxylate
CID 19733610
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate (CID 91682443) is methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(-c3cccc(Br)c3)nc2c1.
What is the InChIKey of methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is JJHARFCVCDUCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c1-19-15(18)10-5-6-13-12(8-10)17-14(20-13)9-3-2-4-11(16)7-9/h2-8H,1H3.
What are the key properties of methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 332.15 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 91682443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).