4-amino-4-oxobut-2-enoic acid;azane

C4H8N2O3 — CID 173246306

IUPAC4-amino-4-oxobut-2-enoic acid;azane
SMILESN.NC(=O)C=CC(=O)O
InChIInChI=1S/C4H5NO3.H3N/c5-3(6)1-2-4(7)8;/h1-2H,(H2,5,6)(H,7,8);1H3
InChIKeyZFJLXTJORIDUGY-UHFFFAOYSA-N
MW132.12 g/mol
LogP-0.73
Rot. Bonds2

About 4-amino-4-oxobut-2-enoic acid;azane

4-amino-4-oxobut-2-enoic acid;azane (PubChem CID 173246306) has the molecular formula C4H8N2O3 and a molecular weight of 132.12 g/mol. Its IUPAC name is 4-amino-4-oxobut-2-enoic acid;azane.

Molecular Properties

Compound Name4-amino-4-oxobut-2-enoic acid;azane
PubChem CID173246306
Molecular FormulaC4H8N2O3
Molecular Weight132.12 g/mol
Exact Mass132.05
IUPAC Name4-amino-4-oxobut-2-enoic acid;azane
SMILESN.NC(=O)C=CC(=O)O
InChIInChI=1S/C4H5NO3.H3N/c5-3(6)1-2-4(7)8;/h1-2H,(H2,5,6)(H,7,8);1H3
InChIKeyZFJLXTJORIDUGY-UHFFFAOYSA-N
XLogP-0.73
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
CID 88673032
azane;bis((E)-but-2-enedioic acid)
CID 87996706
4-amino-4-oxobut-2-enoic acid;buta-1,3-diene
CID 173116521
but-2-enamide;but-2-enedioic acid
CID 159670404
azane;(Z)-but-2-enedioic acid;zirconium
CID 87185772
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(E)-but-2-enedioic acid;bis(prop-2-enamide)
CID 174486648
CID 76552400
CID 76552400
(Z)-but-2-enedioic acid;manganese
CID 87121555
tris(but-2-enedioic acid);hydrate
CID 173409563
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxobut-2-enoic acid;azane?
The IUPAC name of 4-amino-4-oxobut-2-enoic acid;azane (CID 173246306) is 4-amino-4-oxobut-2-enoic acid;azane.
What is the SMILES notation for 4-amino-4-oxobut-2-enoic acid;azane?
The canonical SMILES for 4-amino-4-oxobut-2-enoic acid;azane is N.NC(=O)C=CC(=O)O.
What is the InChIKey of 4-amino-4-oxobut-2-enoic acid;azane?
The InChIKey is ZFJLXTJORIDUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3.H3N/c5-3(6)1-2-4(7)8;/h1-2H,(H2,5,6)(H,7,8);1H3.
What are the key properties of 4-amino-4-oxobut-2-enoic acid;azane?
4-amino-4-oxobut-2-enoic acid;azane has a molecular weight of 132.12 g/mol, XLogP of -0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxobut-2-enoic acid;azane is sourced from PubChem (CID 173246306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).