7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one

C12H14ClNO2 — CID 118546802

IUPAC7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one
SMILESCc1cc2c(c(Cl)c1O)C(=O)N(C(C)C)C2
InChIInChI=1S/C12H14ClNO2/c1-6(2)14-5-8-4-7(3)11(15)10(13)9(8)12(14)16/h4,6,15H,5H2,1-3H3
InChIKeyZIZSFZSERUXXLZ-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.72
Rot. Bonds1

About 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one

7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 118546802) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one
PubChem CID118546802
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one
SMILESCc1cc2c(c(Cl)c1O)C(=O)N(C(C)C)C2
InChIInChI=1S/C12H14ClNO2/c1-6(2)14-5-8-4-7(3)11(15)10(13)9(8)12(14)16/h4,6,15H,5H2,1-3H3
InChIKeyZIZSFZSERUXXLZ-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one (CID 118546802) is 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one is Cc1cc2c(c(Cl)c1O)C(=O)N(C(C)C)C2.
What is the InChIKey of 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is ZIZSFZSERUXXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-6(2)14-5-8-4-7(3)11(15)10(13)9(8)12(14)16/h4,6,15H,5H2,1-3H3.
What are the key properties of 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one?
7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 239.70 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-hydroxy-5-methyl-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 118546802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).