2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione

C12H10N2O2 — CID 4195514

IUPAC2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESNN1C(=O)C2=CC=CC3=CC=CC(C1=O)C32
InChIInChI=1S/C12H10N2O2/c13-14-11(15)8-5-1-3-7-4-2-6-9(10(7)8)12(14)16/h1-6,8,10H,13H2
InChIKeyDFXVRZPCZMRWBW-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.45
Rot. Bonds

About 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione

2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 4195514) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
PubChem CID4195514
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESNN1C(=O)C2=CC=CC3=CC=CC(C1=O)C32
InChIInChI=1S/C12H10N2O2/c13-14-11(15)8-5-1-3-7-4-2-6-9(10(7)8)12(14)16/h1-6,8,10H,13H2
InChIKeyDFXVRZPCZMRWBW-UHFFFAOYSA-N
XLogP0.45
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione (CID 4195514) is 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione is NN1C(=O)C2=CC=CC3=CC=CC(C1=O)C32.
What is the InChIKey of 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is DFXVRZPCZMRWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-14-11(15)8-5-1-3-7-4-2-6-9(10(7)8)12(14)16/h1-6,8,10H,13H2.
What are the key properties of 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 214.22 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4195514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).