5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid

C11H12N2O6 — CID 102739598

IUPAC5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
SMILESCCNC(=O)COc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H12N2O6/c1-2-12-10(14)6-19-7-3-4-9(13(17)18)8(5-7)11(15)16/h3-5H,2,6H2,1H3,(H,12,14)(H,15,16)
InChIKeyHSHSFCWDTXNTQS-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.81
Rot. Bonds6

About 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid

5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid (PubChem CID 102739598) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
PubChem CID102739598
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
SMILESCCNC(=O)COc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H12N2O6/c1-2-12-10(14)6-19-7-3-4-9(13(17)18)8(5-7)11(15)16/h3-5H,2,6H2,1H3,(H,12,14)(H,15,16)
InChIKeyHSHSFCWDTXNTQS-UHFFFAOYSA-N
XLogP0.81
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739673
4-[2-(ethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675462
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 102739601
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylacetamide
CID 8648040
2-(3-methyl-4-nitrophenoxy)-N-[(2-methylphenyl)methyl]acetamide
CID 51216495

Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid (CID 102739598) is 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid is CCNC(=O)COc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid?
The InChIKey is HSHSFCWDTXNTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-2-12-10(14)6-19-7-3-4-9(13(17)18)8(5-7)11(15)16/h3-5H,2,6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid?
5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid has a molecular weight of 268.22 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 102739598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).