ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate

C15H18ClN3O4 — CID 173284746

IUPACethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(C=NN1CCOCC1)=C(O)c1cccnc1Cl
InChIInChI=1S/C15H18ClN3O4/c1-2-23-15(21)12(10-18-19-6-8-22-9-7-19)13(20)11-4-3-5-17-14(11)16/h3-5,10,20H,2,6-9H2,1H3
InChIKeyFGYWTDDGQDGYMM-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.89
Rot. Bonds5

About ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate

ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate (PubChem CID 173284746) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate
PubChem CID173284746
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(C=NN1CCOCC1)=C(O)c1cccnc1Cl
InChIInChI=1S/C15H18ClN3O4/c1-2-23-15(21)12(10-18-19-6-8-22-9-7-19)13(20)11-4-3-5-17-14(11)16/h3-5,10,20H,2,6-9H2,1H3
InChIKeyFGYWTDDGQDGYMM-UHFFFAOYSA-N
XLogP1.89
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate
CID 148545917
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 10924037
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
CID 135432260
ethyl (E)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(quinolin-6-yliminomethyl)prop-2-enoate
CID 135464540
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
2-chloro-N-(dimethylamino-morpholin-4-yl-oxo-λ6-sulfanylidene)pyridine-3-carboxamide
CID 154870628
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135464528
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate
CID 135885183
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
ethyl 2-[(2-morpholin-4-ylacetyl)amino]pyridine-3-carboxylate
CID 110444216

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate (CID 173284746) is ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate is CCOC(=O)C(C=NN1CCOCC1)=C(O)c1cccnc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate?
The InChIKey is FGYWTDDGQDGYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c1-2-23-15(21)12(10-18-19-6-8-22-9-7-19)13(20)11-4-3-5-17-14(11)16/h3-5,10,20H,2,6-9H2,1H3.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate?
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate has a molecular weight of 339.78 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate is sourced from PubChem (CID 173284746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).