methyl (E)-4-aminooxy-4-iminobut-2-enoate

C5H8N2O3 — CID 138721092

IUPACmethyl (E)-4-aminooxy-4-iminobut-2-enoate
SMILES[H]/N=C(/C=C/C(=O)OC)ON
InChIInChI=1S/C5H8N2O3/c1-9-5(8)3-2-4(6)10-7/h2-3,6H,7H2,1H3/b3-2+,6-4-
InChIKeyOBQDPAKRHFMKFR-ZPYFUIHZSA-N
MW144.13 g/mol
LogP-0.42
Rot. Bonds2

About methyl (E)-4-aminooxy-4-iminobut-2-enoate

methyl (E)-4-aminooxy-4-iminobut-2-enoate (PubChem CID 138721092) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is methyl (E)-4-aminooxy-4-iminobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-aminooxy-4-iminobut-2-enoate
PubChem CID138721092
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Namemethyl (E)-4-aminooxy-4-iminobut-2-enoate
SMILES[H]/N=C(/C=C/C(=O)OC)ON
InChIInChI=1S/C5H8N2O3/c1-9-5(8)3-2-4(6)10-7/h2-3,6H,7H2,1H3/b3-2+,6-4-
InChIKeyOBQDPAKRHFMKFR-ZPYFUIHZSA-N
XLogP-0.42
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 160615105
CID 160615105
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate
CID 130312327
dimethyl octa-2,4,6-trienedioate
CID 5250542
2-amino-4-imino-4-methoxybut-2-enoic acid
CID 174379959
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-aminooxy-4-iminobut-2-enoate?
The IUPAC name of methyl (E)-4-aminooxy-4-iminobut-2-enoate (CID 138721092) is methyl (E)-4-aminooxy-4-iminobut-2-enoate.
What is the SMILES notation for methyl (E)-4-aminooxy-4-iminobut-2-enoate?
The canonical SMILES for methyl (E)-4-aminooxy-4-iminobut-2-enoate is [H]/N=C(/C=C/C(=O)OC)ON.
What is the InChIKey of methyl (E)-4-aminooxy-4-iminobut-2-enoate?
The InChIKey is OBQDPAKRHFMKFR-ZPYFUIHZSA-N. The full InChI is InChI=1S/C5H8N2O3/c1-9-5(8)3-2-4(6)10-7/h2-3,6H,7H2,1H3/b3-2+,6-4-.
What are the key properties of methyl (E)-4-aminooxy-4-iminobut-2-enoate?
methyl (E)-4-aminooxy-4-iminobut-2-enoate has a molecular weight of 144.13 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-aminooxy-4-iminobut-2-enoate is sourced from PubChem (CID 138721092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).