3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one

C15H12BrNO3 — CID 65325780

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(Br)c(Cn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C15H12BrNO3/c1-19-11-6-7-12(16)10(8-11)9-17-13-4-2-3-5-14(13)20-15(17)18/h2-8H,9H2,1H3
InChIKeyHFPUAPXAQUFMED-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.41
Rot. Bonds3

About 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one

3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 65325780) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID65325780
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(Br)c(Cn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C15H12BrNO3/c1-19-11-6-7-12(16)10(8-11)9-17-13-4-2-3-5-14(13)20-15(17)18/h2-8H,9H2,1H3
InChIKeyHFPUAPXAQUFMED-UHFFFAOYSA-N
XLogP3.41
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde
CID 62019739
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 9318404
2-(4-methoxyphenoxy)ethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
CID 9451155
1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 65325926
N-ethyl-N-(4-methoxyphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 20949216
3-[(3-hydroxyphenyl)methyl]-5-methoxy-1,3-benzoxazol-2-one
CID 46946073
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
2-[(2-bromo-5-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 65325876
3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918
4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole
CID 116625976
3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581792
5-amino-3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 65324092

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one (CID 65325780) is 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one is COc1ccc(Br)c(Cn2c(=O)oc3ccccc32)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is HFPUAPXAQUFMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-19-11-6-7-12(16)10(8-11)9-17-13-4-2-3-5-14(13)20-15(17)18/h2-8H,9H2,1H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one?
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 334.17 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 65325780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).