(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid

C5H7NO3 — CID 135706819

IUPAC(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(/C)O
InChIInChI=1S/C5H7NO3/c1-3(7)4(2-6)5(8)9/h2,6-7H,1H3,(H,8,9)/b4-3+,6-2+
InChIKeyMVVVSTONZVVBMW-RPCHPSCSSA-N
MW129.12 g/mol
LogP0.55
Rot. Bonds2

About (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid

(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid (PubChem CID 135706819) has the molecular formula C5H7NO3 and a molecular weight of 129.12 g/mol. Its IUPAC name is (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid
PubChem CID135706819
Molecular FormulaC5H7NO3
Molecular Weight129.12 g/mol
Exact Mass129.04
IUPAC Name(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(/C)O
InChIInChI=1S/C5H7NO3/c1-3(7)4(2-6)5(8)9/h2,6-7H,1H3,(H,8,9)/b4-3+,6-2+
InChIKeyMVVVSTONZVVBMW-RPCHPSCSSA-N
XLogP0.55
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2-methanimidoyl-N-phenylbut-2-enamide
CID 137099058
(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one
CID 135746746
2-iminoacetic acid;hydrobromide
CID 175483406
2-iminoacetic acid;methane
CID 174572824
(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid
CID 143664817
ethanimine;2-methylprop-2-enoic acid
CID 175333202
(Z)-5-imino-3,4-dimethylpent-3-en-2-one
CID 145478376
acetic acid;(13C)methanimidamide
CID 71309360
copper;2-iminoacetate;zirconium;acetate
CID 175014404
2-imino-4-methylpent-3-enoic acid
CID 143316665
(E)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one
CID 135926805
3-hydroxy-2-methanimidoyl-3-pyridin-2-ylprop-2-enoic acid
CID 173298089

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid?
The IUPAC name of (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid (CID 135706819) is (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid.
What is the SMILES notation for (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid?
The canonical SMILES for (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid is [H]/N=C/C(C(=O)O)=C(/C)O.
What is the InChIKey of (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid?
The InChIKey is MVVVSTONZVVBMW-RPCHPSCSSA-N. The full InChI is InChI=1S/C5H7NO3/c1-3(7)4(2-6)5(8)9/h2,6-7H,1H3,(H,8,9)/b4-3+,6-2+.
What are the key properties of (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid?
(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid has a molecular weight of 129.12 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-methanimidoylbut-2-enoic acid is sourced from PubChem (CID 135706819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).