1,2-diaminoethenyl acetate

C4H8N2O2 — CID 174550526

IUPAC1,2-diaminoethenyl acetate
SMILESCC(=O)OC(N)=CN
InChIInChI=1S/C4H8N2O2/c1-3(7)8-4(6)2-5/h2H,5-6H2,1H3
InChIKeyXLTUBHOIZLTKMW-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.73
Rot. Bonds1

About 1,2-diaminoethenyl acetate

1,2-diaminoethenyl acetate (PubChem CID 174550526) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is 1,2-diaminoethenyl acetate.

Molecular Properties

Compound Name1,2-diaminoethenyl acetate
PubChem CID174550526
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name1,2-diaminoethenyl acetate
SMILESCC(=O)OC(N)=CN
InChIInChI=1S/C4H8N2O2/c1-3(7)8-4(6)2-5/h2H,5-6H2,1H3
InChIKeyXLTUBHOIZLTKMW-UHFFFAOYSA-N
XLogP-0.73
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(1-acetyloxy-2-aminoethenyl) acetate
CID 175381155
carbamoyl acetate;manganese
CID 160559412
acetyl acetate;chromium(2+)
CID 19978523
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228
acetyl acetate;methylurea
CID 157181013
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;carbanide;gold
CID 87857087
acetyl acetate;zinc;dihydrate
CID 174593639
aluminum;acetyl acetate;trichloride
CID 86584360
phosphanyloxycarbonyl acetate
CID 174844569
alumane;diacetyl oxalate
CID 173325871

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminoethenyl acetate?
The IUPAC name of 1,2-diaminoethenyl acetate (CID 174550526) is 1,2-diaminoethenyl acetate.
What is the SMILES notation for 1,2-diaminoethenyl acetate?
The canonical SMILES for 1,2-diaminoethenyl acetate is CC(=O)OC(N)=CN.
What is the InChIKey of 1,2-diaminoethenyl acetate?
The InChIKey is XLTUBHOIZLTKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2/c1-3(7)8-4(6)2-5/h2H,5-6H2,1H3.
What are the key properties of 1,2-diaminoethenyl acetate?
1,2-diaminoethenyl acetate has a molecular weight of 116.12 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminoethenyl acetate is sourced from PubChem (CID 174550526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).