methyl 2-ethanimidoyl-3-hydroxybut-2-enoate

C7H11NO3 — CID 135420610

IUPACmethyl 2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(\C)C(C(=O)OC)=C(C)O
InChIInChI=1S/C7H11NO3/c1-4(8)6(5(2)9)7(10)11-3/h8-9H,1-3H3/b6-5?,8-4+
InChIKeyWMUXHYXFXZIBQN-KEFBPMMISA-N
MW157.17 g/mol
LogP1.03
Rot. Bonds2

About methyl 2-ethanimidoyl-3-hydroxybut-2-enoate

methyl 2-ethanimidoyl-3-hydroxybut-2-enoate (PubChem CID 135420610) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 2-ethanimidoyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethanimidoyl-3-hydroxybut-2-enoate
PubChem CID135420610
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl 2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(\C)C(C(=O)OC)=C(C)O
InChIInChI=1S/C7H11NO3/c1-4(8)6(5(2)9)7(10)11-3/h8-9H,1-3H3/b6-5?,8-4+
InChIKeyWMUXHYXFXZIBQN-KEFBPMMISA-N
XLogP1.03
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 2-ethanimidoyl-3-hydroxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135482629
methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate
CID 177445289
methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 171703353
2-ethanimidoyl-3-hydroxy-N-methylbut-2-enamide
CID 137205830
methyl 3-imino-2-methylidenebutanoate
CID 91520499
ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135957281
methyl (Z)-2-carbamimidoyl-3-hydroxy-3-methoxyprop-2-enoate
CID 137224264
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
tetramethyl (4Z)-2,7-dimethylocta-2,4,6-triene-2,3,4,5-tetracarboxylate
CID 100993196
dimethyl oxalate
CID 11120
3-iminobutan-2-one;hydrochloride
CID 91594122
phosphoroso 2-iminopropanoate
CID 174369314

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethanimidoyl-3-hydroxybut-2-enoate?
The IUPAC name of methyl 2-ethanimidoyl-3-hydroxybut-2-enoate (CID 135420610) is methyl 2-ethanimidoyl-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl 2-ethanimidoyl-3-hydroxybut-2-enoate?
The canonical SMILES for methyl 2-ethanimidoyl-3-hydroxybut-2-enoate is [H]/N=C(\C)C(C(=O)OC)=C(C)O.
What is the InChIKey of methyl 2-ethanimidoyl-3-hydroxybut-2-enoate?
The InChIKey is WMUXHYXFXZIBQN-KEFBPMMISA-N. The full InChI is InChI=1S/C7H11NO3/c1-4(8)6(5(2)9)7(10)11-3/h8-9H,1-3H3/b6-5?,8-4+.
What are the key properties of methyl 2-ethanimidoyl-3-hydroxybut-2-enoate?
methyl 2-ethanimidoyl-3-hydroxybut-2-enoate has a molecular weight of 157.17 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethanimidoyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 135420610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).