4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate

C20H10N3O8- — CID 7034915

IUPAC4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
SMILESO=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C20H11N3O8/c24-18-7-4-12(23(29)30)9-17(18)21-19(25)15-6-5-14(10-16(15)20(21)26)31-13-3-1-2-11(8-13)22(27)28/h1-10,24H/p-1
InChIKeyJBBSDZDZQVKLLG-UHFFFAOYSA-M
MW420.31 g/mol
LogP3.17
Rot. Bonds5

About 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate

4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate (PubChem CID 7034915) has the molecular formula C20H10N3O8- and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
PubChem CID7034915
Molecular FormulaC20H10N3O8-
Molecular Weight420.31 g/mol
Exact Mass420.05
IUPAC Name4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
SMILESO=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C20H11N3O8/c24-18-7-4-12(23(29)30)9-17(18)21-19(25)15-6-5-14(10-16(15)20(21)26)31-13-3-1-2-11(8-13)22(27)28/h1-10,24H/p-1
InChIKeyJBBSDZDZQVKLLG-UHFFFAOYSA-M
XLogP3.17
TPSA155.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 5226073
2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 1115477
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002
2-cyclopentyl-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 9322528
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1117013
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359549

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate?
The IUPAC name of 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate (CID 7034915) is 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate.
What is the SMILES notation for 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate?
The canonical SMILES for 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate is O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate?
The InChIKey is JBBSDZDZQVKLLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H11N3O8/c24-18-7-4-12(23(29)30)9-17(18)21-19(25)15-6-5-14(10-16(15)20(21)26)31-13-3-1-2-11(8-13)22(27)28/h1-10,24H/p-1.
What are the key properties of 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate?
4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate has a molecular weight of 420.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate is sourced from PubChem (CID 7034915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).