6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole

C15H12BrNO2 — CID 134190161

IUPAC6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole
SMILESCc1cccc(OCc2noc3cc(Br)ccc23)c1
InChIInChI=1S/C15H12BrNO2/c1-10-3-2-4-12(7-10)18-9-14-13-6-5-11(16)8-15(13)19-17-14/h2-8H,9H2,1H3
InChIKeyVBSLCCPQHYLEQO-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.48
Rot. Bonds3

About 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole

6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole (PubChem CID 134190161) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole
PubChem CID134190161
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole
SMILESCc1cccc(OCc2noc3cc(Br)ccc23)c1
InChIInChI=1S/C15H12BrNO2/c1-10-3-2-4-12(7-10)18-9-14-13-6-5-11(16)8-15(13)19-17-14/h2-8H,9H2,1H3
InChIKeyVBSLCCPQHYLEQO-UHFFFAOYSA-N
XLogP4.48
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole?
The IUPAC name of 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole (CID 134190161) is 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole.
What is the SMILES notation for 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole?
The canonical SMILES for 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole is Cc1cccc(OCc2noc3cc(Br)ccc23)c1.
What is the InChIKey of 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole?
The InChIKey is VBSLCCPQHYLEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-10-3-2-4-12(7-10)18-9-14-13-6-5-11(16)8-15(13)19-17-14/h2-8H,9H2,1H3.
What are the key properties of 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole?
6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole has a molecular weight of 318.17 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-methylphenoxy)methyl]-1,2-benzoxazole is sourced from PubChem (CID 134190161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).