5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid

C11H12N2O7 — CID 139653226

IUPAC5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid
SMILESCCOC(=O)COc1c(C(=O)O)cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-2-19-9(14)5-20-10-7(11(15)16)3-6(12)4-8(10)13(17)18/h3-4H,2,5,12H2,1H3,(H,15,16)
InChIKeyORJPDIBIHJOWIG-UHFFFAOYSA-N
MW284.22 g/mol
LogP0.82
Rot. Bonds6

About 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid

5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid (PubChem CID 139653226) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid
PubChem CID139653226
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid
SMILESCCOC(=O)COc1c(C(=O)O)cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-2-19-9(14)5-20-10-7(11(15)16)3-6(12)4-8(10)13(17)18/h3-4H,2,5,12H2,1H3,(H,15,16)
InChIKeyORJPDIBIHJOWIG-UHFFFAOYSA-N
XLogP0.82
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid?
The IUPAC name of 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid (CID 139653226) is 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid?
The canonical SMILES for 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid is CCOC(=O)COc1c(C(=O)O)cc(N)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid?
The InChIKey is ORJPDIBIHJOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7/c1-2-19-9(14)5-20-10-7(11(15)16)3-6(12)4-8(10)13(17)18/h3-4H,2,5,12H2,1H3,(H,15,16).
What are the key properties of 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid?
5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid has a molecular weight of 284.22 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 139653226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).