diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate

C13H14Cl2N2O4 — CID 4133142

IUPACdiethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)nc1Cl)C(=O)OCC
InChIInChI=1S/C13H14Cl2N2O4/c1-3-20-12(18)8(13(19)21-4-2)7-16-9-5-6-10(14)17-11(9)15/h5-7,16H,3-4H2,1-2H3
InChIKeyHAWCRNYPYOYBBF-UHFFFAOYSA-N
MW333.17 g/mol
LogP2.81
Rot. Bonds6

About diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate

diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate (PubChem CID 4133142) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate
PubChem CID4133142
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Namediethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)nc1Cl)C(=O)OCC
InChIInChI=1S/C13H14Cl2N2O4/c1-3-20-12(18)8(13(19)21-4-2)7-16-9-5-6-10(14)17-11(9)15/h5-7,16H,3-4H2,1-2H3
InChIKeyHAWCRNYPYOYBBF-UHFFFAOYSA-N
XLogP2.81
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,3-Diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate
CID 2313092
Diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
Diethyl 2-[[(6-chloro-3-pyridyl)amino]methylene]propanedioate
CID 619868
1,3-Diethyl 2-{[(2-chloropyridin-3-yl)amino]methylidene}propanedioate
CID 2782233
5-[[(4-Chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 139207479
ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate
CID 6515166
ethyl (2E)-3-[(6-chloro(3-pyridyl))amino]-2-cyanoprop-2-enoate
CID 6537460
Diethyl 2-[[(2-chloro-4-pyridinyl)amino]methylidene]propanedioate
CID 12795611
2-[(2,6-Dimethyl-pyridin-3-ylamino)-methylene]-malonic acid diethyl ester
CID 20794345
Diethyl 2-[[(5-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 21820063
Diethyl 2-(((2-Chloro-6-methyl-3-pyridinyl)amino)methylene)malonate
CID 22397139
5-{[(2,6-Dichloropyridin-4-yl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 23156460

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate (CID 4133142) is diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(Cl)nc1Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is HAWCRNYPYOYBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-3-20-12(18)8(13(19)21-4-2)7-16-9-5-6-10(14)17-11(9)15/h5-7,16H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate has a molecular weight of 333.17 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2,6-dichloro-3-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 4133142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).