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

C12H12N2O3 — CID 61350366

IUPAC1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione
SMILESCOc1cc(N2C(=O)C=C(C)C2=O)ccc1N
InChIInChI=1S/C12H12N2O3/c1-7-5-11(15)14(12(7)16)8-3-4-9(13)10(6-8)17-2/h3-6H,13H2,1-2H3
InChIKeyVKHAVKKURHIXST-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.10
Rot. Bonds2

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

1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione (PubChem CID 61350366) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione
PubChem CID61350366
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione
SMILESCOc1cc(N2C(=O)C=C(C)C2=O)ccc1N
InChIInChI=1S/C12H12N2O3/c1-7-5-11(15)14(12(7)16)8-3-4-9(13)10(6-8)17-2/h3-6H,13H2,1-2H3
InChIKeyVKHAVKKURHIXST-UHFFFAOYSA-N
XLogP1.10
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.10
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 1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione (CID 61350366) is 1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione is COc1cc(N2C(=O)C=C(C)C2=O)ccc1N.
What is the InChIKey of 1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione?
The InChIKey is VKHAVKKURHIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-5-11(15)14(12(7)16)8-3-4-9(13)10(6-8)17-2/h3-6H,13H2,1-2H3.
What are the key properties of 1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione?
1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione has a molecular weight of 232.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 61350366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).