2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione

C17H16N2O3 — CID 25271206

IUPAC2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1N(C)C
InChIInChI=1S/C17H16N2O3/c1-18(2)14-9-8-11(10-15(14)22-3)19-16(20)12-6-4-5-7-13(12)17(19)21/h4-10H,1-3H3
InChIKeyUSDJTCRNOLDMII-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.56
Rot. Bonds3

About 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione

2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione (PubChem CID 25271206) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione
PubChem CID25271206
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1N(C)C
InChIInChI=1S/C17H16N2O3/c1-18(2)14-9-8-11(10-15(14)22-3)19-16(20)12-6-4-5-7-13(12)17(19)21/h4-10H,1-3H3
InChIKeyUSDJTCRNOLDMII-UHFFFAOYSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione (CID 25271206) is 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione is COc1cc(N2C(=O)c3ccccc3C2=O)ccc1N(C)C.
What is the InChIKey of 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione?
The InChIKey is USDJTCRNOLDMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-18(2)14-9-8-11(10-15(14)22-3)19-16(20)12-6-4-5-7-13(12)17(19)21/h4-10H,1-3H3.
What are the key properties of 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione?
2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione has a molecular weight of 296.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 25271206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).