2-(4-aminophenyl)ethaneperoxoic acid

C8H9NO3 — CID 19931513

IUPAC2-(4-aminophenyl)ethaneperoxoic acid
SMILESNc1ccc(CC(=O)OO)cc1
InChIInChI=1S/C8H9NO3/c9-7-3-1-6(2-4-7)5-8(10)12-11/h1-4,11H,5,9H2
InChIKeyGZVDJIUFPJYOPN-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.83
Rot. Bonds2

About 2-(4-aminophenyl)ethaneperoxoic acid

2-(4-aminophenyl)ethaneperoxoic acid (PubChem CID 19931513) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-(4-aminophenyl)ethaneperoxoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)ethaneperoxoic acid
PubChem CID19931513
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-(4-aminophenyl)ethaneperoxoic acid
SMILESNc1ccc(CC(=O)OO)cc1
InChIInChI=1S/C8H9NO3/c9-7-3-1-6(2-4-7)5-8(10)12-11/h1-4,11H,5,9H2
InChIKeyGZVDJIUFPJYOPN-UHFFFAOYSA-N
XLogP0.83
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

amino 2-(4-aminophenyl)acetate
CID 66872043
[2-(4-aminophenyl)acetyl]oxymercury
CID 140524085
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020
2-methylpropyl 2-(4-aminophenyl)acetate
CID 20504770
(4-chlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61323404
oxan-4-yl 2-(4-aminophenyl)acetate
CID 61286946
pyridin-4-ylmethyl 2-(4-aminophenyl)acetate
CID 61321694
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(4-aminophenyl)acetate
CID 104563048
butan-2-yl 2-(4-aminophenyl)acetate
CID 43830814
2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate
CID 59273590
2-(4-formamidophenyl)ethaneperoxoic acid
CID 58762024

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)ethaneperoxoic acid?
The IUPAC name of 2-(4-aminophenyl)ethaneperoxoic acid (CID 19931513) is 2-(4-aminophenyl)ethaneperoxoic acid.
What is the SMILES notation for 2-(4-aminophenyl)ethaneperoxoic acid?
The canonical SMILES for 2-(4-aminophenyl)ethaneperoxoic acid is Nc1ccc(CC(=O)OO)cc1.
What is the InChIKey of 2-(4-aminophenyl)ethaneperoxoic acid?
The InChIKey is GZVDJIUFPJYOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-7-3-1-6(2-4-7)5-8(10)12-11/h1-4,11H,5,9H2.
What are the key properties of 2-(4-aminophenyl)ethaneperoxoic acid?
2-(4-aminophenyl)ethaneperoxoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)ethaneperoxoic acid is sourced from PubChem (CID 19931513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).