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

C11H12ClNO — CID 118881651

IUPAC4-chloro-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C11H12ClNO/c1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12/h3-5,7H,6H2,1-2H3
InChIKeyYWEOHLMCERFUKH-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.70
Rot. Bonds1

About 4-chloro-2-propan-2-yl-3H-isoindol-1-one

4-chloro-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 118881651) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-3H-isoindol-1-one
PubChem CID118881651
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name4-chloro-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C11H12ClNO/c1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12/h3-5,7H,6H2,1-2H3
InChIKeyYWEOHLMCERFUKH-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

Analyze 4-chloro-2-propan-2-yl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isopropylphthalimide
CID 67535
1H-Isoindole-1,3(2H)-dione, 2-(1-methylpropyl)-
CID 95380
6-Chloro-2,3-dihydro-1H-isoindol-1-one
CID 12496475
2-Methyl-2,3-dihydro-1H-isoindol-1-one
CID 220657
4-(1,3-Dioxoisoindolin-2-yl)butanoyl chloride
CID 594886
N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3990198
2-chloro-N-cyclohexyl-N-methylbenzamide
CID 306655
(R)-7-chloro-9-ethyl-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one
CID 11483068
(+/-)-7-chloro-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11737032
2-Acetylisoindolin-1-one
CID 12289298
3-(4-chloro-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-dioxopiperidine
CID 66823592
2-Chloro-N,N-diethylbenzamide
CID 82566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 4-chloro-2-propan-2-yl-3H-isoindol-1-one (CID 118881651) is 4-chloro-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2c(Cl)cccc2C1=O.
What is the InChIKey of 4-chloro-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is YWEOHLMCERFUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-chloro-2-propan-2-yl-3H-isoindol-1-one?
4-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 4-chloro-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 118881651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).