6-chloro-2-propan-2-yl-3H-isoindol-1-one

C11H12ClNO — CID 126654239

IUPAC6-chloro-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H12ClNO/c1-7(2)13-6-8-3-4-9(12)5-10(8)11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyNXJMUQBOGUOSMP-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.70
Rot. Bonds1

About 6-chloro-2-propan-2-yl-3H-isoindol-1-one

6-chloro-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 126654239) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-3H-isoindol-1-one
PubChem CID126654239
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name6-chloro-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H12ClNO/c1-7(2)13-6-8-3-4-9(12)5-10(8)11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyNXJMUQBOGUOSMP-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-propan-2-yl-3H-isoindol-1-one (CID 126654239) is 6-chloro-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2ccc(Cl)cc2C1=O.
What is the InChIKey of 6-chloro-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is NXJMUQBOGUOSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-7(2)13-6-8-3-4-9(12)5-10(8)11(13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 6-chloro-2-propan-2-yl-3H-isoindol-1-one?
6-chloro-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 209.68 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 126654239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).