(1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate

C14H19NO4 — CID 22016494

IUPAC(1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate
SMILESCC(=O)ON1C(=O)C2CCCC3CCCC(C1=O)C32
InChIInChI=1S/C14H19NO4/c1-8(16)19-15-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(15)18/h9-12H,2-7H2,1H3
InChIKeyFBCSAUWPPGMVHA-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.67
Rot. Bonds1

About (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate

(1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate (PubChem CID 22016494) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate
PubChem CID22016494
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate
SMILESCC(=O)ON1C(=O)C2CCCC3CCCC(C1=O)C32
InChIInChI=1S/C14H19NO4/c1-8(16)19-15-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(15)18/h9-12H,2-7H2,1H3
InChIKeyFBCSAUWPPGMVHA-UHFFFAOYSA-N
XLogP1.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate?
The IUPAC name of (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate (CID 22016494) is (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate?
The canonical SMILES for (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate is CC(=O)ON1C(=O)C2CCCC3CCCC(C1=O)C32.
What is the InChIKey of (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate?
The InChIKey is FBCSAUWPPGMVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8(16)19-15-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(15)18/h9-12H,2-7H2,1H3.
What are the key properties of (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate?
(1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate has a molecular weight of 265.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate is sourced from PubChem (CID 22016494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).