2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione

C16H14N2O4 — CID 10447388

IUPAC2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc(OC)c2c1C(=O)N(c1ccc(N)cc1)C2=O
InChIInChI=1S/C16H14N2O4/c1-21-11-7-8-12(22-2)14-13(11)15(19)18(16(14)20)10-5-3-9(17)4-6-10/h3-8H,17H2,1-2H3
InChIKeyMSBNUZYXUVGWRA-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.09
Rot. Bonds3

About 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione

2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione (PubChem CID 10447388) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione
PubChem CID10447388
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc(OC)c2c1C(=O)N(c1ccc(N)cc1)C2=O
InChIInChI=1S/C16H14N2O4/c1-21-11-7-8-12(22-2)14-13(11)15(19)18(16(14)20)10-5-3-9(17)4-6-10/h3-8H,17H2,1-2H3
InChIKeyMSBNUZYXUVGWRA-UHFFFAOYSA-N
XLogP2.09
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione
CID 154274097
1-(4-amino-2-methoxyphenyl)pyrrolidine-2,5-dione;1-(4-aminophenyl)pyrrolidine-2,5-dione
CID 157053560
4-amino-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 3092594
5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione
CID 171043375
2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione
CID 748487
5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
CID 102272915
(5E)-3-(4-aminophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 82030979
N-[4-(4,5-dimethoxy-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 764256
4-amino-2-(4-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787318
1-(3-amino-4-methoxyphenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 103499506
5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione
CID 86258282

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione (CID 10447388) is 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione is COc1ccc(OC)c2c1C(=O)N(c1ccc(N)cc1)C2=O.
What is the InChIKey of 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione?
The InChIKey is MSBNUZYXUVGWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-21-11-7-8-12(22-2)14-13(11)15(19)18(16(14)20)10-5-3-9(17)4-6-10/h3-8H,17H2,1-2H3.
What are the key properties of 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione?
2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione has a molecular weight of 298.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 10447388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).