4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione

C12H12ClNO3 — CID 57362063

IUPAC4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCOCCCl)cccc21
InChIInChI=1S/C12H12ClNO3/c13-5-7-17-6-4-8-2-1-3-9-10(8)12(16)14-11(9)15/h1-3H,4-7H2,(H,14,15,16)
InChIKeyOKIXDUMKPZTWCY-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.37
Rot. Bonds5

About 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione

4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione (PubChem CID 57362063) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione
PubChem CID57362063
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCOCCCl)cccc21
InChIInChI=1S/C12H12ClNO3/c13-5-7-17-6-4-8-2-1-3-9-10(8)12(16)14-11(9)15/h1-3H,4-7H2,(H,14,15,16)
InChIKeyOKIXDUMKPZTWCY-UHFFFAOYSA-N
XLogP1.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione
CID 175851855
4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione
CID 139822476
4-(3-hydroxypropyl)isoindole-1,3-dione
CID 18673592
4-(2,3-dichloropropyl)isoindole-1,3-dione
CID 21495742
4-(10-hydroxydecyl)isoindole-1,3-dione
CID 118982082
4-[(dimethylamino)methyl]isoindole-1,3-dione
CID 18348298
4-penta-2,4-dienylisoindole-1,3-dione
CID 87978510
4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione
CID 70218755
4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione
CID 68886654
4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione
CID 165392959
4-(3-iodopropoxy)isoindole-1,3-dione
CID 19775763
4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione
CID 173213080

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione (CID 57362063) is 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCOCCCl)cccc21.
What is the InChIKey of 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione?
The InChIKey is OKIXDUMKPZTWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-5-7-17-6-4-8-2-1-3-9-10(8)12(16)14-11(9)15/h1-3H,4-7H2,(H,14,15,16).
What are the key properties of 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione?
4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione has a molecular weight of 253.68 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 57362063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).