2-hydroxy-3,5-dinitrobenzoic acid

C7H4N2O7 — CID 11873

IUPAC2-hydroxy-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
InChIKeyLWFUFLREGJMOIZ-UHFFFAOYSA-N
MW228.12 g/mol
LogP0.91
Rot. Bonds3

About 2-hydroxy-3,5-dinitrobenzoic acid

2-hydroxy-3,5-dinitrobenzoic acid (PubChem CID 11873) has the molecular formula C7H4N2O7 and a molecular weight of 228.12 g/mol. Its IUPAC name is 2-hydroxy-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3,5-dinitrobenzoic acid
PubChem CID11873
Molecular FormulaC7H4N2O7
Molecular Weight228.12 g/mol
Exact Mass228.00
IUPAC Name2-hydroxy-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
InChIKeyLWFUFLREGJMOIZ-UHFFFAOYSA-N
XLogP0.91
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 50.91
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

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
3-formyl-2-hydroxy-5-nitrobenzoic acid
CID 23423382
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5-dinitrobenzoic acid?
The IUPAC name of 2-hydroxy-3,5-dinitrobenzoic acid (CID 11873) is 2-hydroxy-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-hydroxy-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-hydroxy-3,5-dinitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-hydroxy-3,5-dinitrobenzoic acid?
The InChIKey is LWFUFLREGJMOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12).
What are the key properties of 2-hydroxy-3,5-dinitrobenzoic acid?
2-hydroxy-3,5-dinitrobenzoic acid has a molecular weight of 228.12 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5-dinitrobenzoic acid is sourced from PubChem (CID 11873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).