5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one

C17H16BrNO3 — CID 69070439

IUPAC5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1C(CO)C(O)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c18-13-6-7-14-12(8-13)9-19(17(14)22)15(10-20)16(21)11-4-2-1-3-5-11/h1-8,15-16,20-21H,9-10H2
InChIKeyYMYJGXSRXMCYBS-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.50
Rot. Bonds4

About 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one

5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one (PubChem CID 69070439) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one
PubChem CID69070439
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1C(CO)C(O)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c18-13-6-7-14-12(8-13)9-19(17(14)22)15(10-20)16(21)11-4-2-1-3-5-11/h1-8,15-16,20-21H,9-10H2
InChIKeyYMYJGXSRXMCYBS-UHFFFAOYSA-N
XLogP2.50
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one (CID 69070439) is 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one is O=C1c2ccc(Br)cc2CN1C(CO)C(O)c1ccccc1.
What is the InChIKey of 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one?
The InChIKey is YMYJGXSRXMCYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c18-13-6-7-14-12(8-13)9-19(17(14)22)15(10-20)16(21)11-4-2-1-3-5-11/h1-8,15-16,20-21H,9-10H2.
What are the key properties of 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one?
5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one has a molecular weight of 362.22 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,3-dihydroxy-1-phenylpropan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 69070439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).