5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione

C16H14N2O4 — CID 86258282

IUPAC5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)c3ccc(N)cc3C2=O)c1
InChIInChI=1S/C16H14N2O4/c1-21-11-6-10(7-12(8-11)22-2)18-15(19)13-4-3-9(17)5-14(13)16(18)20/h3-8H,17H2,1-2H3
InChIKeyDPUFEILFPOPQGV-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.09
Rot. Bonds3

About 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione

5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione (PubChem CID 86258282) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione
PubChem CID86258282
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)c3ccc(N)cc3C2=O)c1
InChIInChI=1S/C16H14N2O4/c1-21-11-6-10(7-12(8-11)22-2)18-15(19)13-4-3-9(17)5-14(13)16(18)20/h3-8H,17H2,1-2H3
InChIKeyDPUFEILFPOPQGV-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
7,22-bis(3,5-dimethoxyphenyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 89252639
5-amino-2-(3-fluoro-5-methylphenyl)isoindole-1,3-dione
CID 79049356
5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione
CID 171043375
5-amino-2-(4-fluorophenyl)isoindole-1,3-dione
CID 28773111
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione
CID 28773049
5-amino-2-(4-amino-2,6-dichlorophenyl)isoindole-1,3-dione
CID 139787354
2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
CID 25270868
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
[2-(3-aminophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23987018
2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
CID 61350557

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione (CID 86258282) is 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione is COc1cc(OC)cc(N2C(=O)c3ccc(N)cc3C2=O)c1.
What is the InChIKey of 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione?
The InChIKey is DPUFEILFPOPQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-21-11-6-10(7-12(8-11)22-2)18-15(19)13-4-3-9(17)5-14(13)16(18)20/h3-8H,17H2,1-2H3.
What are the key properties of 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione?
5-amino-2-(3,5-dimethoxyphenyl)isoindole-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 5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 86258282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).