4-(2,6-dinitrophenyl)benzoic acid

C13H8N2O6 — CID 150181338

IUPAC4-(2,6-dinitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O6/c16-13(17)9-6-4-8(5-7-9)12-10(14(18)19)2-1-3-11(12)15(20)21/h1-7H,(H,16,17)
InChIKeyFLMLHRCQDKRTTF-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.87
Rot. Bonds4

About 4-(2,6-dinitrophenyl)benzoic acid

4-(2,6-dinitrophenyl)benzoic acid (PubChem CID 150181338) has the molecular formula C13H8N2O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-(2,6-dinitrophenyl)benzoic acid.

Molecular Properties

Compound Name4-(2,6-dinitrophenyl)benzoic acid
PubChem CID150181338
Molecular FormulaC13H8N2O6
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Name4-(2,6-dinitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O6/c16-13(17)9-6-4-8(5-7-9)12-10(14(18)19)2-1-3-11(12)15(20)21/h1-7H,(H,16,17)
InChIKeyFLMLHRCQDKRTTF-UHFFFAOYSA-N
XLogP2.87
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946
N-hydroxy-3-nitro-2-phenylbenzamide
CID 173392497
sodium;hydride;3-nitro-2-phenylphenol
CID 175105710
benzene;2-nitrobenzoic acid
CID 19891435
2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 87487997
4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136829697
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
CID 70569621
CID 70569621
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dinitrophenyl)benzoic acid?
The IUPAC name of 4-(2,6-dinitrophenyl)benzoic acid (CID 150181338) is 4-(2,6-dinitrophenyl)benzoic acid.
What is the SMILES notation for 4-(2,6-dinitrophenyl)benzoic acid?
The canonical SMILES for 4-(2,6-dinitrophenyl)benzoic acid is O=C(O)c1ccc(-c2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,6-dinitrophenyl)benzoic acid?
The InChIKey is FLMLHRCQDKRTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6/c16-13(17)9-6-4-8(5-7-9)12-10(14(18)19)2-1-3-11(12)15(20)21/h1-7H,(H,16,17).
What are the key properties of 4-(2,6-dinitrophenyl)benzoic acid?
4-(2,6-dinitrophenyl)benzoic acid has a molecular weight of 288.22 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dinitrophenyl)benzoic acid is sourced from PubChem (CID 150181338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).