5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid

C12H15NO7 — CID 104560470

IUPAC5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
SMILESCOCCOCCOc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H15NO7/c1-18-4-5-19-6-7-20-9-2-3-11(13(16)17)10(8-9)12(14)15/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyXPIDXOMXPUTCAZ-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.33
Rot. Bonds9

About 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid

5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid (PubChem CID 104560470) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
PubChem CID104560470
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
SMILESCOCCOCCOc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H15NO7/c1-18-4-5-19-6-7-20-9-2-3-11(13(16)17)10(8-9)12(14)15/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyXPIDXOMXPUTCAZ-UHFFFAOYSA-N
XLogP1.33
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739598

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid (CID 104560470) is 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid is COCCOCCOc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid?
The InChIKey is XPIDXOMXPUTCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7/c1-18-4-5-19-6-7-20-9-2-3-11(13(16)17)10(8-9)12(14)15/h2-3,8H,4-7H2,1H3,(H,14,15).
What are the key properties of 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid?
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid has a molecular weight of 285.25 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 104560470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).