5-ethoxy-2-hydroxy-3-nitrobenzoic acid

C9H9NO6 — CID 91673204

IUPAC5-ethoxy-2-hydroxy-3-nitrobenzoic acid
SMILESCCOc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6/c1-2-16-5-3-6(9(12)13)8(11)7(4-5)10(14)15/h3-4,11H,2H2,1H3,(H,12,13)
InChIKeyDOQKDMFYKYVNHM-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.40
Rot. Bonds4

About 5-ethoxy-2-hydroxy-3-nitrobenzoic acid

5-ethoxy-2-hydroxy-3-nitrobenzoic acid (PubChem CID 91673204) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 5-ethoxy-2-hydroxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-ethoxy-2-hydroxy-3-nitrobenzoic acid
PubChem CID91673204
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name5-ethoxy-2-hydroxy-3-nitrobenzoic acid
SMILESCCOc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6/c1-2-16-5-3-6(9(12)13)8(11)7(4-5)10(14)15/h3-4,11H,2H2,1H3,(H,12,13)
InChIKeyDOQKDMFYKYVNHM-UHFFFAOYSA-N
XLogP1.40
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.40
H-Bond Donors ≤ 52
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

2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid
CID 91679041
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
2-acetyl-4-ethoxy-6-nitrobenzonitrile
CID 171031047
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid
CID 4572204
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
N-(2-chloro-4-ethoxy-6-nitrophenyl)acetamide
CID 91674197
4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322
5-acetamido-4-ethoxy-2-nitrobenzoic acid
CID 56605207
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-hydroxy-3-nitrobenzoic acid?
The IUPAC name of 5-ethoxy-2-hydroxy-3-nitrobenzoic acid (CID 91673204) is 5-ethoxy-2-hydroxy-3-nitrobenzoic acid.
What is the SMILES notation for 5-ethoxy-2-hydroxy-3-nitrobenzoic acid?
The canonical SMILES for 5-ethoxy-2-hydroxy-3-nitrobenzoic acid is CCOc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-ethoxy-2-hydroxy-3-nitrobenzoic acid?
The InChIKey is DOQKDMFYKYVNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-2-16-5-3-6(9(12)13)8(11)7(4-5)10(14)15/h3-4,11H,2H2,1H3,(H,12,13).
What are the key properties of 5-ethoxy-2-hydroxy-3-nitrobenzoic acid?
5-ethoxy-2-hydroxy-3-nitrobenzoic acid has a molecular weight of 227.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-hydroxy-3-nitrobenzoic acid is sourced from PubChem (CID 91673204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).