6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

C22H15BrN2O4 — CID 25242396

IUPAC6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Br)c3)cc2N1
InChIInChI=1S/C22H15BrN2O4/c23-14-4-3-5-15(11-14)25-21(27)16-6-1-2-7-17(16)22(25,28)13-8-9-19-18(10-13)24-20(26)12-29-19/h1-11,28H,12H2,(H,24,26)
InChIKeyWZKUZUWJZRNLDA-UHFFFAOYSA-N
MW451.28 g/mol
LogP3.63
Rot. Bonds2

About 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 25242396) has the molecular formula C22H15BrN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID25242396
Molecular FormulaC22H15BrN2O4
Molecular Weight451.28 g/mol
Exact Mass450.02
IUPAC Name6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Br)c3)cc2N1
InChIInChI=1S/C22H15BrN2O4/c23-14-4-3-5-15(11-14)25-21(27)16-6-1-2-7-17(16)22(25,28)13-8-9-19-18(10-13)24-20(26)12-29-19/h1-11,28H,12H2,(H,24,26)
InChIKeyWZKUZUWJZRNLDA-UHFFFAOYSA-N
XLogP3.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 25242396) is 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Br)c3)cc2N1.
What is the InChIKey of 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WZKUZUWJZRNLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O4/c23-14-4-3-5-15(11-14)25-21(27)16-6-1-2-7-17(16)22(25,28)13-8-9-19-18(10-13)24-20(26)12-29-19/h1-11,28H,12H2,(H,24,26).
What are the key properties of 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 451.28 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25242396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).