(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

C20H7F5N2O6 — CID 58979922

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H7F5N2O6/c21-13-14(22)16(24)18(17(25)15(13)23)33-11(28)6-26-19(29)9-3-1-2-7-4-8(27(31)32)5-10(12(7)9)20(26)30/h1-5H,6H2
InChIKeyMCAOVQLNMMCAGB-UHFFFAOYSA-N
MW466.27 g/mol
LogP3.65
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (PubChem CID 58979922) has the molecular formula C20H7F5N2O6 and a molecular weight of 466.27 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
PubChem CID58979922
Molecular FormulaC20H7F5N2O6
Molecular Weight466.27 g/mol
Exact Mass466.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H7F5N2O6/c21-13-14(22)16(24)18(17(25)15(13)23)33-11(28)6-26-19(29)9-3-1-2-7-4-8(27(31)32)5-10(12(7)9)20(26)30/h1-5H,6H2
InChIKeyMCAOVQLNMMCAGB-UHFFFAOYSA-N
XLogP3.65
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (CID 58979922) is (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is O=C(CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The InChIKey is MCAOVQLNMMCAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H7F5N2O6/c21-13-14(22)16(24)18(17(25)15(13)23)33-11(28)6-26-19(29)9-3-1-2-7-4-8(27(31)32)5-10(12(7)9)20(26)30/h1-5H,6H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate has a molecular weight of 466.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is sourced from PubChem (CID 58979922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).