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

C13H15ClN2O4 — CID 619868

IUPACdiethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)nc1)C(=O)OCC
InChIInChI=1S/C13H15ClN2O4/c1-3-19-12(17)10(13(18)20-4-2)8-15-9-5-6-11(14)16-7-9/h5-8,15H,3-4H2,1-2H3
InChIKeyPEDKSRPNRMMAPG-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.16
Rot. Bonds6

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

diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate (PubChem CID 619868) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
PubChem CID619868
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Namediethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)nc1)C(=O)OCC
InChIInChI=1S/C13H15ClN2O4/c1-3-19-12(17)10(13(18)20-4-2)8-15-9-5-6-11(14)16-7-9/h5-8,15H,3-4H2,1-2H3
InChIKeyPEDKSRPNRMMAPG-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'}

Analyze diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
ethyl 2-(6-chloro-3-pyridinyl)prop-2-enoate
CID 19082033
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate
CID 134870282
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
CID 16639528
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate (CID 619868) is diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(Cl)nc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is PEDKSRPNRMMAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-3-19-12(17)10(13(18)20-4-2)8-15-9-5-6-11(14)16-7-9/h5-8,15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(6-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-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 619868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).