diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate

C23H17NO9 — CID 100953904

IUPACdiethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2=C(Oc3cc([N+](=O)[O-])ccc31)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO9/c1-3-31-21(27)23(22(28)32-4-2)15-10-9-12(24(29)30)11-16(15)33-20-17(23)18(25)13-7-5-6-8-14(13)19(20)26/h5-11H,3-4H2,1-2H3
InChIKeyFBEFNNVBTNMYEY-UHFFFAOYSA-N
MW451.39 g/mol
LogP2.68
Rot. Bonds5

About diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate

diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate (PubChem CID 100953904) has the molecular formula C23H17NO9 and a molecular weight of 451.39 g/mol. Its IUPAC name is diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
PubChem CID100953904
Molecular FormulaC23H17NO9
Molecular Weight451.39 g/mol
Exact Mass451.09
IUPAC Namediethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2=C(Oc3cc([N+](=O)[O-])ccc31)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO9/c1-3-31-21(27)23(22(28)32-4-2)15-10-9-12(24(29)30)11-16(15)33-20-17(23)18(25)13-7-5-6-8-14(13)19(20)26/h5-11H,3-4H2,1-2H3
InChIKeyFBEFNNVBTNMYEY-UHFFFAOYSA-N
XLogP2.68
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate?
The IUPAC name of diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate (CID 100953904) is diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate.
What is the SMILES notation for diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate?
The canonical SMILES for diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C2=C(Oc3cc([N+](=O)[O-])ccc31)C(=O)c1ccccc1C2=O.
What is the InChIKey of diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate?
The InChIKey is FBEFNNVBTNMYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO9/c1-3-31-21(27)23(22(28)32-4-2)15-10-9-12(24(29)30)11-16(15)33-20-17(23)18(25)13-7-5-6-8-14(13)19(20)26/h5-11H,3-4H2,1-2H3.
What are the key properties of diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate?
diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate has a molecular weight of 451.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate is sourced from PubChem (CID 100953904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).