diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate

C13H15ClN2O4 — CID 2782233

IUPACdiethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccnc1Cl)C(=O)OCC
InChIInChI=1S/C13H15ClN2O4/c1-3-19-12(17)9(13(18)20-4-2)8-16-10-6-5-7-15-11(10)14/h5-8,16H,3-4H2,1-2H3
InChIKeyAFATXLBIJNVEHS-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.16
Rot. Bonds6

About diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate

diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate (PubChem CID 2782233) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate
PubChem CID2782233
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Namediethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccnc1Cl)C(=O)OCC
InChIInChI=1S/C13H15ClN2O4/c1-3-19-12(17)9(13(18)20-4-2)8-16-10-6-5-7-15-11(10)14/h5-8,16H,3-4H2,1-2H3
InChIKeyAFATXLBIJNVEHS-UHFFFAOYSA-N
XLogP2.16
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate (CID 2782233) is diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cccnc1Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is AFATXLBIJNVEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-3-19-12(17)9(13(18)20-4-2)8-16-10-6-5-7-15-11(10)14/h5-8,16H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate has a molecular weight of 298.73 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-chloro-3-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 2782233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).