5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione

C16H11Cl2NO3 — CID 118731155

IUPAC5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C16H11Cl2NO3/c1-22-10-4-2-9(3-5-10)8-19-15(20)11-6-13(17)14(18)7-12(11)16(19)21/h2-7H,8H2,1H3
InChIKeyQSRUHEHUTRHBDP-UHFFFAOYSA-N
MW336.17 g/mol
LogP3.80
Rot. Bonds3

About 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione

5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 118731155) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
PubChem CID118731155
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC Name5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C16H11Cl2NO3/c1-22-10-4-2-9(3-5-10)8-19-15(20)11-6-13(17)14(18)7-12(11)16(19)21/h2-7H,8H2,1H3
InChIKeyQSRUHEHUTRHBDP-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione (CID 118731155) is 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1.
What is the InChIKey of 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is QSRUHEHUTRHBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c1-22-10-4-2-9(3-5-10)8-19-15(20)11-6-13(17)14(18)7-12(11)16(19)21/h2-7H,8H2,1H3.
What are the key properties of 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 336.17 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 118731155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).