4-formyl-3-hydroxy-5-nitrobenzoic acid

C8H5NO6 — CID 176515657

IUPAC4-formyl-3-hydroxy-5-nitrobenzoic acid
SMILESO=Cc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5NO6/c10-3-5-6(9(14)15)1-4(8(12)13)2-7(5)11/h1-3,11H,(H,12,13)
InChIKeyUMQLTLOLDLLQAS-UHFFFAOYSA-N
MW211.13 g/mol
LogP0.81
Rot. Bonds3

About 4-formyl-3-hydroxy-5-nitrobenzoic acid

4-formyl-3-hydroxy-5-nitrobenzoic acid (PubChem CID 176515657) has the molecular formula C8H5NO6 and a molecular weight of 211.13 g/mol. Its IUPAC name is 4-formyl-3-hydroxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-formyl-3-hydroxy-5-nitrobenzoic acid
PubChem CID176515657
Molecular FormulaC8H5NO6
Molecular Weight211.13 g/mol
Exact Mass211.01
IUPAC Name4-formyl-3-hydroxy-5-nitrobenzoic acid
SMILESO=Cc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5NO6/c10-3-5-6(9(14)15)1-4(8(12)13)2-7(5)11/h1-3,11H,(H,12,13)
InChIKeyUMQLTLOLDLLQAS-UHFFFAOYSA-N
XLogP0.81
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.13
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
3-chloro-5-nitro-4-(trifluoromethoxy)benzoic acid
CID 121234311
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3,5-difluoro-4-formylbenzoic acid
CID 45073629
2-chloro-3-hydroxy-6-nitrobenzaldehyde
CID 13147354

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3-hydroxy-5-nitrobenzoic acid?
The IUPAC name of 4-formyl-3-hydroxy-5-nitrobenzoic acid (CID 176515657) is 4-formyl-3-hydroxy-5-nitrobenzoic acid.
What is the SMILES notation for 4-formyl-3-hydroxy-5-nitrobenzoic acid?
The canonical SMILES for 4-formyl-3-hydroxy-5-nitrobenzoic acid is O=Cc1c(O)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-formyl-3-hydroxy-5-nitrobenzoic acid?
The InChIKey is UMQLTLOLDLLQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO6/c10-3-5-6(9(14)15)1-4(8(12)13)2-7(5)11/h1-3,11H,(H,12,13).
What are the key properties of 4-formyl-3-hydroxy-5-nitrobenzoic acid?
4-formyl-3-hydroxy-5-nitrobenzoic acid has a molecular weight of 211.13 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3-hydroxy-5-nitrobenzoic acid is sourced from PubChem (CID 176515657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).