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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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).