methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate

C10H11NO4 — CID 71299793

IUPACmethyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)/C(Cc1ccc(O)cc1)=N/O
InChIInChI=1S/C10H11NO4/c1-15-10(13)9(11-14)6-7-2-4-8(12)5-3-7/h2-5,12,14H,6H2,1H3/b11-9+
InChIKeyYPSPDGUMPSSYDS-PKNBQFBNSA-N
MW209.20 g/mol
LogP0.94
Rot. Bonds3

About methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate

methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate (PubChem CID 71299793) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate
PubChem CID71299793
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)/C(Cc1ccc(O)cc1)=N/O
InChIInChI=1S/C10H11NO4/c1-15-10(13)9(11-14)6-7-2-4-8(12)5-3-7/h2-5,12,14H,6H2,1H3/b11-9+
InChIKeyYPSPDGUMPSSYDS-PKNBQFBNSA-N
XLogP0.94
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate (CID 71299793) is methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate is COC(=O)/C(Cc1ccc(O)cc1)=N/O.
What is the InChIKey of methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is YPSPDGUMPSSYDS-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H11NO4/c1-15-10(13)9(11-14)6-7-2-4-8(12)5-3-7/h2-5,12,14H,6H2,1H3/b11-9+.
What are the key properties of methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate?
methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 209.20 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 71299793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).