(Z)-4-amino-4-oxobut-2-enoic acid;hydrate

C4H7NO4 — CID 88673032

IUPAC(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
SMILESNC(=O)/C=C\C(=O)O.O
InChIInChI=1S/C4H5NO3.H2O/c5-3(6)1-2-4(7)8;/h1-2H,(H2,5,6)(H,7,8);1H2/b2-1-;
InChIKeyNKTLGFDJEAMGEU-ODZAUARKSA-N
MW133.10 g/mol
LogP-1.71
Rot. Bonds2

About (Z)-4-amino-4-oxobut-2-enoic acid;hydrate

(Z)-4-amino-4-oxobut-2-enoic acid;hydrate (PubChem CID 88673032) has the molecular formula C4H7NO4 and a molecular weight of 133.10 g/mol. Its IUPAC name is (Z)-4-amino-4-oxobut-2-enoic acid;hydrate.

Molecular Properties

Compound Name(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
PubChem CID88673032
Molecular FormulaC4H7NO4
Molecular Weight133.10 g/mol
Exact Mass133.04
IUPAC Name(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
SMILESNC(=O)/C=C\C(=O)O.O
InChIInChI=1S/C4H5NO3.H2O/c5-3(6)1-2-4(7)8;/h1-2H,(H2,5,6)(H,7,8);1H2/b2-1-;
InChIKeyNKTLGFDJEAMGEU-ODZAUARKSA-N
XLogP-1.71
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-oxobut-2-enoic acid;azane
CID 173246306
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
but-2-enedioic acid;dihydrate
CID 76541248
4-amino-4-oxobut-2-enoic acid;buta-1,3-diene
CID 173116521
but-2-enamide;but-2-enedioic acid
CID 159670404
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
(E)-but-2-enedioic acid;iron
CID 5478817
CID 87073039
CID 87073039

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-4-oxobut-2-enoic acid;hydrate?
The IUPAC name of (Z)-4-amino-4-oxobut-2-enoic acid;hydrate (CID 88673032) is (Z)-4-amino-4-oxobut-2-enoic acid;hydrate.
What is the SMILES notation for (Z)-4-amino-4-oxobut-2-enoic acid;hydrate?
The canonical SMILES for (Z)-4-amino-4-oxobut-2-enoic acid;hydrate is NC(=O)/C=C\C(=O)O.O.
What is the InChIKey of (Z)-4-amino-4-oxobut-2-enoic acid;hydrate?
The InChIKey is NKTLGFDJEAMGEU-ODZAUARKSA-N. The full InChI is InChI=1S/C4H5NO3.H2O/c5-3(6)1-2-4(7)8;/h1-2H,(H2,5,6)(H,7,8);1H2/b2-1-;.
What are the key properties of (Z)-4-amino-4-oxobut-2-enoic acid;hydrate?
(Z)-4-amino-4-oxobut-2-enoic acid;hydrate has a molecular weight of 133.10 g/mol, XLogP of -1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-4-oxobut-2-enoic acid;hydrate is sourced from PubChem (CID 88673032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).