(1-acetyloxy-2-aminoethenyl) acetate

C6H9NO4 — CID 175381155

IUPAC(1-acetyloxy-2-aminoethenyl) acetate
SMILESCC(=O)OC(=CN)OC(C)=O
InChIInChI=1S/C6H9NO4/c1-4(8)10-6(3-7)11-5(2)9/h3H,7H2,1-2H3
InChIKeyHECPVVYWRBNQPM-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.13
Rot. Bonds2

About (1-acetyloxy-2-aminoethenyl) acetate

(1-acetyloxy-2-aminoethenyl) acetate (PubChem CID 175381155) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (1-acetyloxy-2-aminoethenyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-aminoethenyl) acetate
PubChem CID175381155
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(1-acetyloxy-2-aminoethenyl) acetate
SMILESCC(=O)OC(=CN)OC(C)=O
InChIInChI=1S/C6H9NO4/c1-4(8)10-6(3-7)11-5(2)9/h3H,7H2,1-2H3
InChIKeyHECPVVYWRBNQPM-UHFFFAOYSA-N
XLogP-0.13
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-diaminoethenyl acetate
CID 174550526
[(E)-1-methoxyprop-1-enyl] acetate
CID 22242401
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
1-acetyloxybut-1-enyl acetate
CID 18688720
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
acetyl acetate;carbanide;gold
CID 87857087
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;zinc;dihydrate
CID 174593639
aluminum;acetyl acetate;trichloride
CID 86584360
methoxycarbamoyl acetate
CID 162136084

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-aminoethenyl) acetate?
The IUPAC name of (1-acetyloxy-2-aminoethenyl) acetate (CID 175381155) is (1-acetyloxy-2-aminoethenyl) acetate.
What is the SMILES notation for (1-acetyloxy-2-aminoethenyl) acetate?
The canonical SMILES for (1-acetyloxy-2-aminoethenyl) acetate is CC(=O)OC(=CN)OC(C)=O.
What is the InChIKey of (1-acetyloxy-2-aminoethenyl) acetate?
The InChIKey is HECPVVYWRBNQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(8)10-6(3-7)11-5(2)9/h3H,7H2,1-2H3.
What are the key properties of (1-acetyloxy-2-aminoethenyl) acetate?
(1-acetyloxy-2-aminoethenyl) acetate has a molecular weight of 159.14 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-aminoethenyl) acetate is sourced from PubChem (CID 175381155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).