3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid

C14H18N2O8 — CID 70623675

IUPAC3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid
SMILESCOCCOCCOCC(=O)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O8/c1-22-2-3-23-4-5-24-9-13(17)15-11-6-10(14(18)19)7-12(8-11)16(20)21/h6-8H,2-5,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyMXZAGPHRGXERTE-UHFFFAOYSA-N
MW342.30 g/mol
LogP0.91
Rot. Bonds11

About 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid

3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid (PubChem CID 70623675) has the molecular formula C14H18N2O8 and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid
PubChem CID70623675
Molecular FormulaC14H18N2O8
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid
SMILESCOCCOCCOCC(=O)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O8/c1-22-2-3-23-4-5-24-9-13(17)15-11-6-10(14(18)19)7-12(8-11)16(20)21/h6-8H,2-5,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyMXZAGPHRGXERTE-UHFFFAOYSA-N
XLogP0.91
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate
CID 119725247
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
CID 70615376
CID 70615376
2-methoxy-N-[3-nitro-5-(trifluoromethyl)phenyl]acetamide
CID 90020182
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid
CID 2982124
5-[[2-(2-methoxyethylamino)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 79271306
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
1-methoxy-2-(2-methoxyethoxy)ethane;nitrobenzene
CID 174264665
4-methoxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 63744788
5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid
CID 62715097

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid (CID 70623675) is 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid is COCCOCCOCC(=O)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid?
The InChIKey is MXZAGPHRGXERTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O8/c1-22-2-3-23-4-5-24-9-13(17)15-11-6-10(14(18)19)7-12(8-11)16(20)21/h6-8H,2-5,9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid?
3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid has a molecular weight of 342.30 g/mol, XLogP of 0.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 70623675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).