2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione

C16H12ClNO3 — CID 86117514

IUPAC2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione
SMILESCOCc1c(Cl)cccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12ClNO3/c1-21-9-12-13(17)7-4-8-14(12)18-15(19)10-5-2-3-6-11(10)16(18)20/h2-8H,9H2,1H3
InChIKeyFRWXHDUETJHUGC-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.29
Rot. Bonds3

About 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione

2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione (PubChem CID 86117514) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione
PubChem CID86117514
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione
SMILESCOCc1c(Cl)cccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12ClNO3/c1-21-9-12-13(17)7-4-8-14(12)18-15(19)10-5-2-3-6-11(10)16(18)20/h2-8H,9H2,1H3
InChIKeyFRWXHDUETJHUGC-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.29
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 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione (CID 86117514) is 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione is COCc1c(Cl)cccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione?
The InChIKey is FRWXHDUETJHUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-21-9-12-13(17)7-4-8-14(12)18-15(19)10-5-2-3-6-11(10)16(18)20/h2-8H,9H2,1H3.
What are the key properties of 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione?
2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione has a molecular weight of 301.73 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(methoxymethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 86117514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).