3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid

C12H14N2O7 — CID 45293053

IUPAC3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid
SMILESCOCCNC(=O)COc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-20-5-4-13-11(15)7-21-10-6-8(12(16)17)2-3-9(10)14(18)19/h2-3,6H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyKMOQXXDLEHMOGU-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.43
Rot. Bonds8

About 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid

3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid (PubChem CID 45293053) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid
PubChem CID45293053
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid
SMILESCOCCNC(=O)COc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-20-5-4-13-11(15)7-21-10-6-8(12(16)17)2-3-9(10)14(18)19/h2-3,6H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyKMOQXXDLEHMOGU-UHFFFAOYSA-N
XLogP0.43
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
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-(2,4-dinitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 17359083
N-(2-methoxyethyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072497
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
N-[2-(4-ethoxyphenoxy)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 40739932
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
4-amino-2-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 106954846
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(2-nitrophenoxy)acetamide
CID 115700067
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2438182
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690970

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid?
The IUPAC name of 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid (CID 45293053) is 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid?
The canonical SMILES for 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid is COCCNC(=O)COc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid?
The InChIKey is KMOQXXDLEHMOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-20-5-4-13-11(15)7-21-10-6-8(12(16)17)2-3-9(10)14(18)19/h2-3,6H,4-5,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid?
3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid has a molecular weight of 298.25 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid is sourced from PubChem (CID 45293053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).