6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one

C17H17NO3 — CID 759234

IUPAC6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2
InChIInChI=1S/C17H17NO3/c1-11-4-7-13(8-5-11)18-10-12-6-9-14(20-2)16(21-3)15(12)17(18)19/h4-9H,10H2,1-3H3
InChIKeySICXNSMPZHCBKB-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.17
Rot. Bonds3

About 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one

6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 759234) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID759234
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2
InChIInChI=1S/C17H17NO3/c1-11-4-7-13(8-5-11)18-10-12-6-9-14(20-2)16(21-3)15(12)17(18)19/h4-9H,10H2,1-3H3
InChIKeySICXNSMPZHCBKB-UHFFFAOYSA-N
XLogP3.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one (CID 759234) is 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one is COc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2.
What is the InChIKey of 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is SICXNSMPZHCBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-4-7-13(8-5-11)18-10-12-6-9-14(20-2)16(21-3)15(12)17(18)19/h4-9H,10H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one?
6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 283.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 759234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).