3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one

C15H12ClNO2 — CID 86685938

IUPAC3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one
SMILESO=C1NC(O)(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C15H12ClNO2/c16-11-6-7-13-12(8-11)14(18)17-15(13,19)9-10-4-2-1-3-5-10/h1-8,19H,9H2,(H,17,18)
InChIKeyWPWDIMWXKBCJAB-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.47
Rot. Bonds2

About 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one

3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one (PubChem CID 86685938) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one
PubChem CID86685938
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one
SMILESO=C1NC(O)(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C15H12ClNO2/c16-11-6-7-13-12(8-11)14(18)17-15(13,19)9-10-4-2-1-3-5-10/h1-8,19H,9H2,(H,17,18)
InChIKeyWPWDIMWXKBCJAB-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one?
The IUPAC name of 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one (CID 86685938) is 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one.
What is the SMILES notation for 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one?
The canonical SMILES for 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one is O=C1NC(O)(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one?
The InChIKey is WPWDIMWXKBCJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-11-6-7-13-12(8-11)14(18)17-15(13,19)9-10-4-2-1-3-5-10/h1-8,19H,9H2,(H,17,18).
What are the key properties of 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one?
3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one has a molecular weight of 273.72 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one is sourced from PubChem (CID 86685938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).