(1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate

C16H16NO6P — CID 15148

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3
InChIKeyQNSIFYWAPWSAIJ-UHFFFAOYSA-N
MW349.28 g/mol
LogP3.55
Rot. Bonds6

About (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate

(1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate (PubChem CID 15148) has the molecular formula C16H16NO6P and a molecular weight of 349.28 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate
PubChem CID15148
Molecular FormulaC16H16NO6P
Molecular Weight349.28 g/mol
Exact Mass349.07
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3
InChIKeyQNSIFYWAPWSAIJ-UHFFFAOYSA-N
XLogP3.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate (CID 15148) is (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate is CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate?
The InChIKey is QNSIFYWAPWSAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate has a molecular weight of 349.28 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) diethyl phosphate is sourced from PubChem (CID 15148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).