5-chloro-2,3,3-trimethylisoindol-1-one

C11H12ClNO — CID 102337025

IUPAC5-chloro-2,3,3-trimethylisoindol-1-one
SMILESCN1C(=O)c2ccc(Cl)cc2C1(C)C
InChIInChI=1S/C11H12ClNO/c1-11(2)9-6-7(12)4-5-8(9)10(14)13(11)3/h4-6H,1-3H3
InChIKeyZOBPKLVLEOQWTI-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.66
Rot. Bonds

About 5-chloro-2,3,3-trimethylisoindol-1-one

5-chloro-2,3,3-trimethylisoindol-1-one (PubChem CID 102337025) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-chloro-2,3,3-trimethylisoindol-1-one.

Molecular Properties

Compound Name5-chloro-2,3,3-trimethylisoindol-1-one
PubChem CID102337025
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name5-chloro-2,3,3-trimethylisoindol-1-one
SMILESCN1C(=O)c2ccc(Cl)cc2C1(C)C
InChIInChI=1S/C11H12ClNO/c1-11(2)9-6-7(12)4-5-8(9)10(14)13(11)3/h4-6H,1-3H3
InChIKeyZOBPKLVLEOQWTI-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-3-hydroxy-2-methyl-3-(2-methylphenyl)isoindol-1-one
CID 10660972
2,3,3-trimethyl-6-nitroisoindol-1-one
CID 58289918
4-chloro-2,6,6,7-tetramethylpyrrolo[3,4-g]quinazolin-8-one
CID 156547674
4,4,5-trimethylthieno[3,4-c]pyrrol-6-one
CID 21300250
5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one
CID 123856682
5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
CID 171664172
2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 163939597
5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
CID 146573492
2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86344936
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342700
methyl 4-(2-amino-2-oxoethyl)-6-chloro-2-methyl-1,3-dioxoisoquinoline-4-carboxylate
CID 10381637
5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one
CID 86686009

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3,3-trimethylisoindol-1-one?
The IUPAC name of 5-chloro-2,3,3-trimethylisoindol-1-one (CID 102337025) is 5-chloro-2,3,3-trimethylisoindol-1-one.
What is the SMILES notation for 5-chloro-2,3,3-trimethylisoindol-1-one?
The canonical SMILES for 5-chloro-2,3,3-trimethylisoindol-1-one is CN1C(=O)c2ccc(Cl)cc2C1(C)C.
What is the InChIKey of 5-chloro-2,3,3-trimethylisoindol-1-one?
The InChIKey is ZOBPKLVLEOQWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-11(2)9-6-7(12)4-5-8(9)10(14)13(11)3/h4-6H,1-3H3.
What are the key properties of 5-chloro-2,3,3-trimethylisoindol-1-one?
5-chloro-2,3,3-trimethylisoindol-1-one has a molecular weight of 209.68 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3,3-trimethylisoindol-1-one is sourced from PubChem (CID 102337025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).