methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate

C11H11NO3 — CID 135822566

IUPACmethyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
SMILESCOC(=O)C(/C=N/c1ccccc1)=C/O
InChIInChI=1S/C11H11NO3/c1-15-11(14)9(8-13)7-12-10-5-3-2-4-6-10/h2-8,13H,1H3/b9-8+,12-7+
InChIKeyQZODYUPULRFVDT-RUQWLHCNSA-N
MW205.21 g/mol
LogP2.00
Rot. Bonds3

About methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate

methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate (PubChem CID 135822566) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
PubChem CID135822566
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
SMILESCOC(=O)C(/C=N/c1ccccc1)=C/O
InChIInChI=1S/C11H11NO3/c1-15-11(14)9(8-13)7-12-10-5-3-2-4-6-10/h2-8,13H,1H3/b9-8+,12-7+
InChIKeyQZODYUPULRFVDT-RUQWLHCNSA-N
XLogP2.00
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate (CID 135822566) is methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate is COC(=O)C(/C=N/c1ccccc1)=C/O.
What is the InChIKey of methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate?
The InChIKey is QZODYUPULRFVDT-RUQWLHCNSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(14)9(8-13)7-12-10-5-3-2-4-6-10/h2-8,13H,1H3/b9-8+,12-7+.
What are the key properties of methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate?
methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate has a molecular weight of 205.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate is sourced from PubChem (CID 135822566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).