ethyl 2-iminoethaneperoxoate

C4H7NO3 — CID 174251053

IUPACethyl 2-iminoethaneperoxoate
SMILES[H]/N=C/C(=O)OOCC
InChIInChI=1S/C4H7NO3/c1-2-7-8-4(6)3-5/h3,5H,2H2,1H3/b5-3+
InChIKeyYNTBOLHOVSEAJG-HWKANZROSA-N
MW117.10 g/mol
LogP0.13
Rot. Bonds3

About ethyl 2-iminoethaneperoxoate

ethyl 2-iminoethaneperoxoate (PubChem CID 174251053) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is ethyl 2-iminoethaneperoxoate.

Molecular Properties

Compound Nameethyl 2-iminoethaneperoxoate
PubChem CID174251053
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Nameethyl 2-iminoethaneperoxoate
SMILES[H]/N=C/C(=O)OOCC
InChIInChI=1S/C4H7NO3/c1-2-7-8-4(6)3-5/h3,5H,2H2,1H3/b5-3+
InChIKeyYNTBOLHOVSEAJG-HWKANZROSA-N
XLogP0.13
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxoethaneperoxoate
CID 18324539
ethyl prop-2-eneperoxoate
CID 18352416
ethyl 4-imino-3-oxobutanoate
CID 91505562
2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)
CID 159398856
4-methanimidoylhex-4-en-3-one
CID 155692065
ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 130446234
ethyl 2-amino-6-imino-5-oxohexanoate
CID 135219340
ethyl prop-2-eneperoxoate;imidazolidin-2-one
CID 175137257
ethyl (2S)-2-amino-6-imino-5-oxohexanoate
CID 126555769
1-(ethylamino)-3-iminopropan-2-one
CID 123214763
ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
CID 89323196
ethyl (Z)-3-cyclopropyl-2-methanimidoylbut-2-enoate
CID 145289787

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iminoethaneperoxoate?
The IUPAC name of ethyl 2-iminoethaneperoxoate (CID 174251053) is ethyl 2-iminoethaneperoxoate.
What is the SMILES notation for ethyl 2-iminoethaneperoxoate?
The canonical SMILES for ethyl 2-iminoethaneperoxoate is [H]/N=C/C(=O)OOCC.
What is the InChIKey of ethyl 2-iminoethaneperoxoate?
The InChIKey is YNTBOLHOVSEAJG-HWKANZROSA-N. The full InChI is InChI=1S/C4H7NO3/c1-2-7-8-4(6)3-5/h3,5H,2H2,1H3/b5-3+.
What are the key properties of ethyl 2-iminoethaneperoxoate?
ethyl 2-iminoethaneperoxoate has a molecular weight of 117.10 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iminoethaneperoxoate is sourced from PubChem (CID 174251053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).