azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate

C4H9NO5 — CID 139697277

IUPACazanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate
SMILESO.O=C([O-])/C=C\C(=O)O.[NH4+]
InChIInChI=1S/C4H4O4.H3N.H2O/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);1H3;1H2/b2-1-;;
InChIKeyTUAXGDHEPKZEJA-UAIGNFCESA-N
MW151.12 g/mol
LogP-2.07
Rot. Bonds2

About azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate

azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate (PubChem CID 139697277) has the molecular formula C4H9NO5 and a molecular weight of 151.12 g/mol. Its IUPAC name is azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate.

Molecular Properties

Compound Nameazanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate
PubChem CID139697277
Molecular FormulaC4H9NO5
Molecular Weight151.12 g/mol
Exact Mass151.05
IUPAC Nameazanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate
SMILESO.O=C([O-])/C=C\C(=O)O.[NH4+]
InChIInChI=1S/C4H4O4.H3N.H2O/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);1H3;1H2/b2-1-;;
InChIKeyTUAXGDHEPKZEJA-UAIGNFCESA-N
XLogP-2.07
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-2.07
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 (E)-4-hydroxy-4-oxobut-2-enoate
CID 86747612
potassium;N,N-dimethylmethanamine;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 173151140
calcium;but-2-enedioate;trihydrate
CID 74057853
disodium;(Z)-but-2-enedioate;dihydrate
CID 90473230
(E)-but-2-enedioate
CID 5460307
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
but-2-enedioic acid;dihydrate
CID 76541248
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667

Frequently Asked Questions

What is the IUPAC name of azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate?
The IUPAC name of azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate (CID 139697277) is azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate.
What is the SMILES notation for azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate?
The canonical SMILES for azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate is O.O=C([O-])/C=C\C(=O)O.[NH4+].
What is the InChIKey of azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate?
The InChIKey is TUAXGDHEPKZEJA-UAIGNFCESA-N. The full InChI is InChI=1S/C4H4O4.H3N.H2O/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);1H3;1H2/b2-1-;;.
What are the key properties of azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate?
azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate has a molecular weight of 151.12 g/mol, XLogP of -2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate is sourced from PubChem (CID 139697277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).