2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione

C16H9Cl2NO3 — CID 736778

IUPAC2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl2NO3/c17-9-5-6-12(13(18)7-9)14(20)8-19-15(21)10-3-1-2-4-11(10)16(19)22/h1-7H,8H2
InChIKeyPBCLERVOOCVHEI-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.47
Rot. Bonds3

About 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 736778) has the molecular formula C16H9Cl2NO3 and a molecular weight of 334.16 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID736778
Molecular FormulaC16H9Cl2NO3
Molecular Weight334.16 g/mol
Exact Mass333.00
IUPAC Name2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl2NO3/c17-9-5-6-12(13(18)7-9)14(20)8-19-15(21)10-3-1-2-4-11(10)16(19)22/h1-7H,8H2
InChIKeyPBCLERVOOCVHEI-UHFFFAOYSA-N
XLogP3.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl-4,5,6,7-tetrachloroisoindoline-1,3-dione
CID 983732
2-(2-oxo-2-phenylethyl)-1H-isoindole-1,3(2H)-dione
CID 243038
N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3990198
4-chloro-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 1263325
2,4-dichloro-N'-(3-(1,3-dioxoisoindolin-2-yl)propanoyl)benzohydrazide
CID 1283831
2-[3-[4-[(2,4-Dichlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 1346216
4-chloro-N-[2-(4-chlorophenyl)-2-oxoethyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2968891
N-[(4-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 3579153
2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
2-{4-[3-(4-Chloro-phenyl)-pyrrolidin-1-yl]-butyl}-2,3-dihydro-isoindol-1-one
CID 44278267
2-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoindole-1,3-dione
CID 90655822
2-[5-[(3-Chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
CID 118729300

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione (CID 736778) is 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is PBCLERVOOCVHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO3/c17-9-5-6-12(13(18)7-9)14(20)8-19-15(21)10-3-1-2-4-11(10)16(19)22/h1-7H,8H2.
What are the key properties of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 334.16 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 736778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).