2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid

C12H15NO7 — CID 104560476

IUPAC2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
SMILESCOCCOCCOc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H15NO7/c1-18-4-5-19-6-7-20-11-8-9(13(16)17)2-3-10(11)12(14)15/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyXDUAEJMGZUSUTO-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.33
Rot. Bonds9

About 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid

2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid (PubChem CID 104560476) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
PubChem CID104560476
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
SMILESCOCCOCCOc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H15NO7/c1-18-4-5-19-6-7-20-11-8-9(13(16)17)2-3-10(11)12(14)15/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyXDUAEJMGZUSUTO-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

2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
CID 103185215
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid
CID 170219322

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid (CID 104560476) is 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid is COCCOCCOc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid?
The InChIKey is XDUAEJMGZUSUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7/c1-18-4-5-19-6-7-20-11-8-9(13(16)17)2-3-10(11)12(14)15/h2-3,8H,4-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid?
2-[2-(2-methoxyethoxy)ethoxy]-4-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 2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid is sourced from PubChem (CID 104560476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).