4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate

C13H13ClN2O5 — CID 6091096

IUPAC4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H13ClN2O5/c1-2-20-12(18)5-6-13(19)21-8-11(17)16-10-4-3-9(14)7-15-10/h3-7H,2,8H2,1H3,(H,15,16,17)/b6-5+
InChIKeyZLUVOUVYNMZCLJ-AATRIKPKSA-N
MW312.71 g/mol
LogP1.34
Rot. Bonds6

About 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 6091096) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID6091096
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H13ClN2O5/c1-2-20-12(18)5-6-13(19)21-8-11(17)16-10-4-3-9(14)7-15-10/h3-7H,2,8H2,1H3,(H,15,16,17)/b6-5+
InChIKeyZLUVOUVYNMZCLJ-AATRIKPKSA-N
XLogP1.34
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (CID 6091096) is 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is ZLUVOUVYNMZCLJ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-2-20-12(18)5-6-13(19)21-8-11(17)16-10-4-3-9(14)7-15-10/h3-7H,2,8H2,1H3,(H,15,16,17)/b6-5+.
What are the key properties of 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 312.71 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 6091096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).