1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione

C11H13N3O2 — CID 70669514

IUPAC1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2cc(N)cc(N)c2)C1=O
InChIInChI=1S/C11H13N3O2/c1-6-2-10(15)14(11(6)16)9-4-7(12)3-8(13)5-9/h3-6H,2,12-13H2,1H3
InChIKeyGHBJCASWFWFYGD-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.75
Rot. Bonds1

About 1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione

1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione (PubChem CID 70669514) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione
PubChem CID70669514
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2cc(N)cc(N)c2)C1=O
InChIInChI=1S/C11H13N3O2/c1-6-2-10(15)14(11(6)16)9-4-7(12)3-8(13)5-9/h3-6H,2,12-13H2,1H3
InChIKeyGHBJCASWFWFYGD-UHFFFAOYSA-N
XLogP0.75
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione (CID 70669514) is 1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(c2cc(N)cc(N)c2)C1=O.
What is the InChIKey of 1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione?
The InChIKey is GHBJCASWFWFYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-6-2-10(15)14(11(6)16)9-4-7(12)3-8(13)5-9/h3-6H,2,12-13H2,1H3.
What are the key properties of 1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione?
1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione has a molecular weight of 219.24 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 70669514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).