(3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione

C12H11NO2 — CID 71215616

IUPAC(3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)[C@H]2CC=CC3C=CC=C1C32
InChIInChI=1S/C12H11NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-5,7,9-10H,6H2,(H,13,14,15)/t7?,9-,10?/m0/s1
InChIKeyGQSRGKFDONEDOT-ZAJCDATESA-N
MW201.22 g/mol
LogP0.95
Rot. Bonds

About (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione

(3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 71215616) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione
PubChem CID71215616
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name(3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)[C@H]2CC=CC3C=CC=C1C32
InChIInChI=1S/C12H11NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-5,7,9-10H,6H2,(H,13,14,15)/t7?,9-,10?/m0/s1
InChIKeyGQSRGKFDONEDOT-ZAJCDATESA-N
XLogP0.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione (CID 71215616) is (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione is O=C1NC(=O)[C@H]2CC=CC3C=CC=C1C32.
What is the InChIKey of (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is GQSRGKFDONEDOT-ZAJCDATESA-N. The full InChI is InChI=1S/C12H11NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-5,7,9-10H,6H2,(H,13,14,15)/t7?,9-,10?/m0/s1.
What are the key properties of (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione?
(3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 201.22 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a,4,6a,9b-tetrahydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 71215616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).