ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate

C14H12Cl2N2O3 — CID 135885183

IUPACethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate
SMILESC#CC/N=C/C(C(=O)OCC)=C(/O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C14H12Cl2N2O3/c1-3-7-17-8-10(14(20)21-4-2)12(19)9-5-6-11(15)18-13(9)16/h1,5-6,8,19H,4,7H2,2H3/b12-10-,17-8+
InChIKeyNQYQBJIHAXXZGM-JXDVWQBZSA-N
MW327.17 g/mol
LogP2.92
Rot. Bonds5

About ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate

ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate (PubChem CID 135885183) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate
PubChem CID135885183
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Nameethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate
SMILESC#CC/N=C/C(C(=O)OCC)=C(/O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C14H12Cl2N2O3/c1-3-7-17-8-10(14(20)21-4-2)12(19)9-5-6-11(15)18-13(9)16/h1,5-6,8,19H,4,7H2,2H3/b12-10-,17-8+
InChIKeyNQYQBJIHAXXZGM-JXDVWQBZSA-N
XLogP2.92
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.92
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate (CID 135885183) is ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate is C#CC/N=C/C(C(=O)OCC)=C(/O)c1ccc(Cl)nc1Cl.
What is the InChIKey of ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate?
The InChIKey is NQYQBJIHAXXZGM-JXDVWQBZSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-3-7-17-8-10(14(20)21-4-2)12(19)9-5-6-11(15)18-13(9)16/h1,5-6,8,19H,4,7H2,2H3/b12-10-,17-8+.
What are the key properties of ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate?
ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate has a molecular weight of 327.17 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate is sourced from PubChem (CID 135885183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).