4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid

C14H8N2O8 — CID 141376234

IUPAC4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O8/c17-13(18)8-3-1-7(2-4-8)9-5-6-10(14(19)20)12(16(23)24)11(9)15(21)22/h1-6H,(H,17,18)(H,19,20)
InChIKeyBHMWMDJAIWUNTJ-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.57
Rot. Bonds5

About 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid

4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid (PubChem CID 141376234) has the molecular formula C14H8N2O8 and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid.

Molecular Properties

Compound Name4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid
PubChem CID141376234
Molecular FormulaC14H8N2O8
Molecular Weight332.22 g/mol
Exact Mass332.03
IUPAC Name4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O8/c17-13(18)8-3-1-7(2-4-8)9-5-6-10(14(19)20)12(16(23)24)11(9)15(21)22/h1-6H,(H,17,18)(H,19,20)
InChIKeyBHMWMDJAIWUNTJ-UHFFFAOYSA-N
XLogP2.57
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-difluoro-3-nitrophenyl)benzoic acid
CID 69349295
4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
5-nitro-6-phenylnaphthalene-2-carboxylic acid
CID 59303413
2-chloro-3-nitro-4-phenylbenzamide
CID 141121877
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-(2,6-dinitrophenyl)benzoic acid
CID 150181338
cesium;hydride;4-nitrobenzoic acid
CID 174438488
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
4-(2-carboxyphenyl)-2-(4-carboxyphenyl)benzoic acid
CID 102275934
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid?
The IUPAC name of 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid (CID 141376234) is 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid.
What is the SMILES notation for 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid?
The canonical SMILES for 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid?
The InChIKey is BHMWMDJAIWUNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O8/c17-13(18)8-3-1-7(2-4-8)9-5-6-10(14(19)20)12(16(23)24)11(9)15(21)22/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid?
4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid has a molecular weight of 332.22 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid is sourced from PubChem (CID 141376234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).