ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate

C12H14N2O3 — CID 173477421

IUPACethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(=CO)/C=N/c1ccc(C)nc1
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)10(8-15)6-14-11-5-4-9(2)13-7-11/h4-8,15H,3H2,1-2H3/b10-8?,14-6+
InChIKeyOACSKNDLFPOMMM-FFJQHCFMSA-N
MW234.25 g/mol
LogP2.10
Rot. Bonds4

About ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate

ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate (PubChem CID 173477421) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate
PubChem CID173477421
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(=CO)/C=N/c1ccc(C)nc1
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)10(8-15)6-14-11-5-4-9(2)13-7-11/h4-8,15H,3H2,1-2H3/b10-8?,14-6+
InChIKeyOACSKNDLFPOMMM-FFJQHCFMSA-N
XLogP2.10
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)oxy]prop-2-enoate
CID 67835747
ethyl 2-(acetyliminomethyl)-3-hydroxyprop-2-enoate
CID 136654183
N-(6-methyl-3-pyridinyl)prop-2-en-1-imine
CID 143838526
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 2-phenyliminoacetate
CID 7095267
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl 2-methyl-2-(6-methyl-3-pyridinyl)propanoate
CID 63158204
ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate
CID 137153409
dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate
CID 138963152
diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate
CID 135519480

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate (CID 173477421) is ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate is CCOC(=O)C(=CO)/C=N/c1ccc(C)nc1.
What is the InChIKey of ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate?
The InChIKey is OACSKNDLFPOMMM-FFJQHCFMSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-17-12(16)10(8-15)6-14-11-5-4-9(2)13-7-11/h4-8,15H,3H2,1-2H3/b10-8?,14-6+.
What are the key properties of ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate?
ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate has a molecular weight of 234.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(6-methyl-3-pyridinyl)iminomethyl]prop-2-enoate is sourced from PubChem (CID 173477421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).