2,2-diaminooxy-1-(4-aminophenyl)ethanone

C8H11N3O3 — CID 163727924

IUPAC2,2-diaminooxy-1-(4-aminophenyl)ethanone
SMILESNOC(ON)C(=O)c1ccc(N)cc1
InChIInChI=1S/C8H11N3O3/c9-6-3-1-5(2-4-6)7(12)8(13-10)14-11/h1-4,8H,9-11H2
InChIKeyKXDZBLMMRTXTII-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.44
Rot. Bonds4

About 2,2-diaminooxy-1-(4-aminophenyl)ethanone

2,2-diaminooxy-1-(4-aminophenyl)ethanone (PubChem CID 163727924) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2,2-diaminooxy-1-(4-aminophenyl)ethanone.

Molecular Properties

Compound Name2,2-diaminooxy-1-(4-aminophenyl)ethanone
PubChem CID163727924
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name2,2-diaminooxy-1-(4-aminophenyl)ethanone
SMILESNOC(ON)C(=O)c1ccc(N)cc1
InChIInChI=1S/C8H11N3O3/c9-6-3-1-5(2-4-6)7(12)8(13-10)14-11/h1-4,8H,9-11H2
InChIKeyKXDZBLMMRTXTII-UHFFFAOYSA-N
XLogP-0.44
TPSA113.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2,2-diaminooxy-1-(4-aminophenyl)ethanone?
The IUPAC name of 2,2-diaminooxy-1-(4-aminophenyl)ethanone (CID 163727924) is 2,2-diaminooxy-1-(4-aminophenyl)ethanone.
What is the SMILES notation for 2,2-diaminooxy-1-(4-aminophenyl)ethanone?
The canonical SMILES for 2,2-diaminooxy-1-(4-aminophenyl)ethanone is NOC(ON)C(=O)c1ccc(N)cc1.
What is the InChIKey of 2,2-diaminooxy-1-(4-aminophenyl)ethanone?
The InChIKey is KXDZBLMMRTXTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c9-6-3-1-5(2-4-6)7(12)8(13-10)14-11/h1-4,8H,9-11H2.
What are the key properties of 2,2-diaminooxy-1-(4-aminophenyl)ethanone?
2,2-diaminooxy-1-(4-aminophenyl)ethanone has a molecular weight of 197.19 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diaminooxy-1-(4-aminophenyl)ethanone is sourced from PubChem (CID 163727924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).