2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione

C16H14N2O3 — CID 61350557

IUPAC2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccc(C)cc3C2=O)ccc1N
InChIInChI=1S/C16H14N2O3/c1-9-3-5-11-12(7-9)16(20)18(15(11)19)10-4-6-13(17)14(8-10)21-2/h3-8H,17H2,1-2H3
InChIKeyVWYBUMHZHPQXIX-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.39
Rot. Bonds2

About 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione

2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione (PubChem CID 61350557) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
PubChem CID61350557
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccc(C)cc3C2=O)ccc1N
InChIInChI=1S/C16H14N2O3/c1-9-3-5-11-12(7-9)16(20)18(15(11)19)10-4-6-13(17)14(8-10)21-2/h3-8H,17H2,1-2H3
InChIKeyVWYBUMHZHPQXIX-UHFFFAOYSA-N
XLogP2.39
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione
CID 61350366
6-(4-methoxy-3-methylphenyl)-13-(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59266889
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde
CID 106913647
2-(2-amino-5-chlorophenyl)-5-methylisoindole-1,3-dione
CID 43345930
5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione
CID 171043375
2-(3-bromophenyl)-5-methylisoindole-1,3-dione
CID 43236211
2-[4-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 64794337
2-(4-amino-3-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980062
5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione
CID 90304687
1-(4-amino-3-methoxyphenyl)-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 61350558
5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione
CID 53231887

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione?
The IUPAC name of 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione (CID 61350557) is 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione is COc1cc(N2C(=O)c3ccc(C)cc3C2=O)ccc1N.
What is the InChIKey of 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione?
The InChIKey is VWYBUMHZHPQXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-9-3-5-11-12(7-9)16(20)18(15(11)19)10-4-6-13(17)14(8-10)21-2/h3-8H,17H2,1-2H3.
What are the key properties of 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione?
2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione has a molecular weight of 282.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione is sourced from PubChem (CID 61350557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).