azanium (E)-4-hydroxy-4-oxobut-2-enoate

C4H7NO4 — CID 86747612

IUPACazanium (E)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)O.[NH4+]
InChIInChI=1S/C4H4O4.H3N/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);1H3/b2-1+;
InChIKeyNLVWBYNKMPGKRG-TYYBGVCCSA-N
MW133.10 g/mol
LogP-1.25
Rot. Bonds2

About azanium (E)-4-hydroxy-4-oxobut-2-enoate

azanium (E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 86747612) has the molecular formula C4H7NO4 and a molecular weight of 133.10 g/mol. Its IUPAC name is azanium (E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Nameazanium (E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID86747612
Molecular FormulaC4H7NO4
Molecular Weight133.10 g/mol
Exact Mass133.04
IUPAC Nameazanium (E)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)O.[NH4+]
InChIInChI=1S/C4H4O4.H3N/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);1H3/b2-1+;
InChIKeyNLVWBYNKMPGKRG-TYYBGVCCSA-N
XLogP-1.25
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diazanium;but-2-enedioate;but-2-enedioic acid
CID 158249134
azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate
CID 139697277
potassium;N,N-dimethylmethanamine;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 173151140
(E)-but-2-enedioate
CID 5460307
but-2-enedioate;manganese(2+)
CID 57354505
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(Z)-but-2-enedioate
CID 6364608
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
beryllium (Z)-but-2-enedioate
CID 140577680
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595

Frequently Asked Questions

What is the IUPAC name of azanium (E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of azanium (E)-4-hydroxy-4-oxobut-2-enoate (CID 86747612) is azanium (E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for azanium (E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for azanium (E)-4-hydroxy-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)O.[NH4+].
What is the InChIKey of azanium (E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is NLVWBYNKMPGKRG-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H4O4.H3N/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);1H3/b2-1+;.
What are the key properties of azanium (E)-4-hydroxy-4-oxobut-2-enoate?
azanium (E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 133.10 g/mol, XLogP of -1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 86747612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).