4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid

C18H8N2O15 — CID 88777503

IUPAC4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c([N+](=O)[O-])cc1C(=O)OC(=O)c1cc([N+](=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H8N2O15/c21-13(22)5-1-9(15(25)26)11(19(31)32)3-7(5)17(29)35-18(30)8-4-12(20(33)34)10(16(27)28)2-6(8)14(23)24/h1-4H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyBBWBNAWJJOUKNC-UHFFFAOYSA-N
MW492.26 g/mol
LogP1.29
Rot. Bonds8

About 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid

4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid (PubChem CID 88777503) has the molecular formula C18H8N2O15 and a molecular weight of 492.26 g/mol. Its IUPAC name is 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid
PubChem CID88777503
Molecular FormulaC18H8N2O15
Molecular Weight492.26 g/mol
Exact Mass491.99
IUPAC Name4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c([N+](=O)[O-])cc1C(=O)OC(=O)c1cc([N+](=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H8N2O15/c21-13(22)5-1-9(15(25)26)11(19(31)32)3-7(5)17(29)35-18(30)8-4-12(20(33)34)10(16(27)28)2-6(8)14(23)24/h1-4H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyBBWBNAWJJOUKNC-UHFFFAOYSA-N
XLogP1.29
TPSA278.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.26
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
4-carboxy-3-nitrophenolate
CID 54708016
2-hydrazinyl-5-nitroterephthalic acid
CID 163903740
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
5-nitrobenzene-1,2,3,4-tetracarboxylic acid
CID 21485314
CID 91046691
CID 91046691
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
CID 131882464
CID 131882464
5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
CID 51354468
benzoyl 2,5-dinitrobenzoate
CID 134916365
benzene;2-nitrobenzoic acid
CID 19891435

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid (CID 88777503) is 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c([N+](=O)[O-])cc1C(=O)OC(=O)c1cc([N+](=O)[O-])c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid?
The InChIKey is BBWBNAWJJOUKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N2O15/c21-13(22)5-1-9(15(25)26)11(19(31)32)3-7(5)17(29)35-18(30)8-4-12(20(33)34)10(16(27)28)2-6(8)14(23)24/h1-4H,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid?
4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid has a molecular weight of 492.26 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 88777503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).