ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate

C13H16N4O3 — CID 137218919

IUPACethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate
SMILESCCOC(=O)CONC1=C(/N=N/N)Cc2ccccc21
InChIInChI=1S/C13H16N4O3/c1-2-19-12(18)8-20-16-13-10-6-4-3-5-9(10)7-11(13)15-17-14/h3-6,16H,2,7-8H2,1H3,(H2,14,15)
InChIKeyWXFRYOMNORHEDP-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.32
Rot. Bonds6

About ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate

ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate (PubChem CID 137218919) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate
PubChem CID137218919
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate
SMILESCCOC(=O)CONC1=C(/N=N/N)Cc2ccccc21
InChIInChI=1S/C13H16N4O3/c1-2-19-12(18)8-20-16-13-10-6-4-3-5-9(10)7-11(13)15-17-14/h3-6,16H,2,7-8H2,1H3,(H2,14,15)
InChIKeyWXFRYOMNORHEDP-UHFFFAOYSA-N
XLogP1.32
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3H-inden-1-ylamino) acetate
CID 57202391
2-[[(4aR)-4aH-fluoren-9-yl]amino]oxyacetate
CID 2400443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate?
The IUPAC name of ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate (CID 137218919) is ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate?
The canonical SMILES for ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate is CCOC(=O)CONC1=C(/N=N/N)Cc2ccccc21.
What is the InChIKey of ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate?
The InChIKey is WXFRYOMNORHEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-19-12(18)8-20-16-13-10-6-4-3-5-9(10)7-11(13)15-17-14/h3-6,16H,2,7-8H2,1H3,(H2,14,15).
What are the key properties of ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate?
ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate has a molecular weight of 276.30 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(aminodiazenyl)-3H-inden-1-yl]amino]oxyacetate is sourced from PubChem (CID 137218919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).