2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid

C15H12N2O6 — CID 877684

IUPAC2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12N2O6/c18-14(16-13-7-2-1-6-12(13)15(19)20)9-23-11-5-3-4-10(8-11)17(21)22/h1-8H,9H2,(H,16,18)(H,19,20)
InChIKeyHXFQDMCVTONWHK-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.31
Rot. Bonds6

About 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid

2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid (PubChem CID 877684) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
PubChem CID877684
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12N2O6/c18-14(16-13-7-2-1-6-12(13)15(19)20)9-23-11-5-3-4-10(8-11)17(21)22/h1-8H,9H2,(H,16,18)(H,19,20)
InChIKeyHXFQDMCVTONWHK-UHFFFAOYSA-N
XLogP2.31
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.31
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

N-(3-chloro-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865374
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide
CID 714771
N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865410
2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17361743
2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 717631
N-(2-benzoylphenyl)-2-(4-nitrophenoxy)acetamide
CID 7816683
N-(4-bromo-2-fluorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865411
N-(4-iodo-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865526
N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-2-(3-nitrophenoxy)acetamide
CID 52662579
5-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]benzoic acid
CID 759752
2-[[2-(3,5-dichlorophenoxy)acetyl]amino]benzoic acid
CID 11302225

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid (CID 877684) is 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid is O=C(COc1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid?
The InChIKey is HXFQDMCVTONWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c18-14(16-13-7-2-1-6-12(13)15(19)20)9-23-11-5-3-4-10(8-11)17(21)22/h1-8H,9H2,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid?
2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid has a molecular weight of 316.27 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 877684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).