ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate

C12H13FN2O3 — CID 137278955

IUPACethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1cccc(F)n1)=C(\C)O
InChIInChI=1S/C12H13FN2O3/c1-3-18-12(17)9(8(2)16)7-14-11-6-4-5-10(13)15-11/h4-7,16H,3H2,1-2H3/b9-8+,14-7+
InChIKeyGKRZPSYLFBAHRD-LVUXXWOXSA-N
MW252.25 g/mol
LogP2.32
Rot. Bonds4

About ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate

ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 137278955) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate
PubChem CID137278955
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Nameethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1cccc(F)n1)=C(\C)O
InChIInChI=1S/C12H13FN2O3/c1-3-18-12(17)9(8(2)16)7-14-11-6-4-5-10(13)15-11/h4-7,16H,3H2,1-2H3/b9-8+,14-7+
InChIKeyGKRZPSYLFBAHRD-LVUXXWOXSA-N
XLogP2.32
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate (CID 137278955) is ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/c1cccc(F)n1)=C(\C)O.
What is the InChIKey of ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is GKRZPSYLFBAHRD-LVUXXWOXSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-3-18-12(17)9(8(2)16)7-14-11-6-4-5-10(13)15-11/h4-7,16H,3H2,1-2H3/b9-8+,14-7+.
What are the key properties of ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate?
ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 252.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(6-fluoro-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 137278955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).