3-(2-methoxyethoxy)-2-nitrobenzoic acid

C10H11NO6 — CID 69405433

IUPAC3-(2-methoxyethoxy)-2-nitrobenzoic acid
SMILESCOCCOc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-16-5-6-17-8-4-2-3-7(10(12)13)9(8)11(14)15/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyCXJSSVZLVSASGF-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.32
Rot. Bonds6

About 3-(2-methoxyethoxy)-2-nitrobenzoic acid

3-(2-methoxyethoxy)-2-nitrobenzoic acid (PubChem CID 69405433) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-2-nitrobenzoic acid
PubChem CID69405433
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name3-(2-methoxyethoxy)-2-nitrobenzoic acid
SMILESCOCCOc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-16-5-6-17-8-4-2-3-7(10(12)13)9(8)11(14)15/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyCXJSSVZLVSASGF-UHFFFAOYSA-N
XLogP1.32
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
[3-(2-methoxyethoxy)-2-nitrophenyl] carbamate
CID 175523343
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
CID 115541013
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
2-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564090
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-2-nitrobenzoic acid?
The IUPAC name of 3-(2-methoxyethoxy)-2-nitrobenzoic acid (CID 69405433) is 3-(2-methoxyethoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2-methoxyethoxy)-2-nitrobenzoic acid?
The canonical SMILES for 3-(2-methoxyethoxy)-2-nitrobenzoic acid is COCCOc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-methoxyethoxy)-2-nitrobenzoic acid?
The InChIKey is CXJSSVZLVSASGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-16-5-6-17-8-4-2-3-7(10(12)13)9(8)11(14)15/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of 3-(2-methoxyethoxy)-2-nitrobenzoic acid?
3-(2-methoxyethoxy)-2-nitrobenzoic acid has a molecular weight of 241.20 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 69405433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).