4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid

C15H11ClN2O6 — CID 976704

IUPAC4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H11ClN2O6/c16-9-5-6-10(15(20)21)11(7-9)17-14(19)8-24-13-4-2-1-3-12(13)18(22)23/h1-7H,8H2,(H,17,19)(H,20,21)
InChIKeyWGXPBDJUYHMZKT-UHFFFAOYSA-N
MW350.71 g/mol
LogP2.96
Rot. Bonds6

About 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid

4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid (PubChem CID 976704) has the molecular formula C15H11ClN2O6 and a molecular weight of 350.71 g/mol. Its IUPAC name is 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid
PubChem CID976704
Molecular FormulaC15H11ClN2O6
Molecular Weight350.71 g/mol
Exact Mass350.03
IUPAC Name4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H11ClN2O6/c16-9-5-6-10(15(20)21)11(7-9)17-14(19)8-24-13-4-2-1-3-12(13)18(22)23/h1-7H,8H2,(H,17,19)(H,20,21)
InChIKeyWGXPBDJUYHMZKT-UHFFFAOYSA-N
XLogP2.96
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid (CID 976704) is 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid is O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid?
The InChIKey is WGXPBDJUYHMZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O6/c16-9-5-6-10(15(20)21)11(7-9)17-14(19)8-24-13-4-2-1-3-12(13)18(22)23/h1-7H,8H2,(H,17,19)(H,20,21).
What are the key properties of 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid?
4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid has a molecular weight of 350.71 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(2-nitrophenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 976704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).