ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

C21H14N2O7 — CID 23973633

IUPACethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])c(O)cc(c34)C2=O)cc1
InChIInChI=1S/C21H14N2O7/c1-2-30-21(27)11-6-8-12(9-7-11)22-19(25)14-5-3-4-13-17(14)15(20(22)26)10-16(24)18(13)23(28)29/h3-10,24H,2H2,1H3
InChIKeyFZDNALXUDUVWDU-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.43
Rot. Bonds4

About ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 23973633) has the molecular formula C21H14N2O7 and a molecular weight of 406.35 g/mol. Its IUPAC name is ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID23973633
Molecular FormulaC21H14N2O7
Molecular Weight406.35 g/mol
Exact Mass406.08
IUPAC Nameethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])c(O)cc(c34)C2=O)cc1
InChIInChI=1S/C21H14N2O7/c1-2-30-21(27)11-6-8-12(9-7-11)22-19(25)14-5-3-4-13-17(14)15(20(22)26)10-16(24)18(13)23(28)29/h3-10,24H,2H2,1H3
InChIKeyFZDNALXUDUVWDU-UHFFFAOYSA-N
XLogP3.43
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 23973633) is ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])c(O)cc(c34)C2=O)cc1.
What is the InChIKey of ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is FZDNALXUDUVWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O7/c1-2-30-21(27)11-6-8-12(9-7-11)22-19(25)14-5-3-4-13-17(14)15(20(22)26)10-16(24)18(13)23(28)29/h3-10,24H,2H2,1H3.
What are the key properties of ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 406.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-hydroxy-6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 23973633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).