2-acetyloxy-5-nitrobenzoic acid

C9H7NO6 — CID 5211294

IUPAC2-acetyloxy-5-nitrobenzoic acid
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H7NO6/c1-5(11)16-8-3-2-6(10(14)15)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyGLNHSJMDXOHYPL-UHFFFAOYSA-N
MW225.16 g/mol
LogP1.22
Rot. Bonds3

About 2-acetyloxy-5-nitrobenzoic acid

2-acetyloxy-5-nitrobenzoic acid (PubChem CID 5211294) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-acetyloxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-nitrobenzoic acid
PubChem CID5211294
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name2-acetyloxy-5-nitrobenzoic acid
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H7NO6/c1-5(11)16-8-3-2-6(10(14)15)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyGLNHSJMDXOHYPL-UHFFFAOYSA-N
XLogP1.22
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 51.22
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
(2-iodo-5-nitrophenyl) acetate
CID 11347338
2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
CID 43472842
bis(4-nitrophthalic acid);zirconium
CID 5176883
O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
CID 72735076
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
CID 43184670
2-acetyloxy-5-aminobenzoic acid
CID 13140652

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-nitrobenzoic acid?
The IUPAC name of 2-acetyloxy-5-nitrobenzoic acid (CID 5211294) is 2-acetyloxy-5-nitrobenzoic acid.
What is the SMILES notation for 2-acetyloxy-5-nitrobenzoic acid?
The canonical SMILES for 2-acetyloxy-5-nitrobenzoic acid is CC(=O)Oc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-nitrobenzoic acid?
The InChIKey is GLNHSJMDXOHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c1-5(11)16-8-3-2-6(10(14)15)4-7(8)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-acetyloxy-5-nitrobenzoic acid?
2-acetyloxy-5-nitrobenzoic acid has a molecular weight of 225.16 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-nitrobenzoic acid is sourced from PubChem (CID 5211294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).