4-(2,4-dinitrophenyl)benzoic acid

C13H8N2O6 — CID 57346496

IUPAC4-(2,4-dinitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O6/c16-13(17)9-3-1-8(2-4-9)11-6-5-10(14(18)19)7-12(11)15(20)21/h1-7H,(H,16,17)
InChIKeyKMOGYUBWVTZYHY-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.87
Rot. Bonds4

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

4-(2,4-dinitrophenyl)benzoic acid (PubChem CID 57346496) has the molecular formula C13H8N2O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)benzoic acid.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)benzoic acid
PubChem CID57346496
Molecular FormulaC13H8N2O6
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Name4-(2,4-dinitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O6/c16-13(17)9-3-1-8(2-4-9)11-6-5-10(14(18)19)7-12(11)15(20)21/h1-7H,(H,16,17)
InChIKeyKMOGYUBWVTZYHY-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

sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one
CID 144839196
2-(2,4-dinitrophenyl)pyridine-4-carboxylic acid
CID 175535252
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
CID 118054103
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
4-(7-nitro-2-oxochromen-3-yl)benzoic acid
CID 170776286
4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid
CID 141376234
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)benzoic acid?
The IUPAC name of 4-(2,4-dinitrophenyl)benzoic acid (CID 57346496) is 4-(2,4-dinitrophenyl)benzoic acid.
What is the SMILES notation for 4-(2,4-dinitrophenyl)benzoic acid?
The canonical SMILES for 4-(2,4-dinitrophenyl)benzoic acid is O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,4-dinitrophenyl)benzoic acid?
The InChIKey is KMOGYUBWVTZYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6/c16-13(17)9-3-1-8(2-4-9)11-6-5-10(14(18)19)7-12(11)15(20)21/h1-7H,(H,16,17).
What are the key properties of 4-(2,4-dinitrophenyl)benzoic acid?
4-(2,4-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-(2,4-dinitrophenyl)benzoic acid is sourced from PubChem (CID 57346496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).