3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate

C16H9N2O9- — CID 86633366

IUPAC3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate
SMILESO=C([O-])CC(=O)Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O9/c19-14(20)8-15(21)27-13-6-3-10(7-12(13)18(25)26)16(22)9-1-4-11(5-2-9)17(23)24/h1-7H,8H2,(H,19,20)/p-1
InChIKeyLEZGIDSPNQGQSC-UHFFFAOYSA-M
MW373.25 g/mol
LogP0.78
Rot. Bonds7

About 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate

3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate (PubChem CID 86633366) has the molecular formula C16H9N2O9- and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate.

Molecular Properties

Compound Name3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate
PubChem CID86633366
Molecular FormulaC16H9N2O9-
Molecular Weight373.25 g/mol
Exact Mass373.03
IUPAC Name3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate
SMILESO=C([O-])CC(=O)Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O9/c19-14(20)8-15(21)27-13-6-3-10(7-12(13)18(25)26)16(22)9-1-4-11(5-2-9)17(23)24/h1-7H,8H2,(H,19,20)/p-1
InChIKeyLEZGIDSPNQGQSC-UHFFFAOYSA-M
XLogP0.78
TPSA169.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'}

Analyze 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate?
The IUPAC name of 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate (CID 86633366) is 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate.
What is the SMILES notation for 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate?
The canonical SMILES for 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate is O=C([O-])CC(=O)Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate?
The InChIKey is LEZGIDSPNQGQSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10N2O9/c19-14(20)8-15(21)27-13-6-3-10(7-12(13)18(25)26)16(22)9-1-4-11(5-2-9)17(23)24/h1-7H,8H2,(H,19,20)/p-1.
What are the key properties of 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate?
3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate has a molecular weight of 373.25 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate is sourced from PubChem (CID 86633366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).