dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate

C15H13ClN2O4 — CID 168570415

IUPACdimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Cl)c2ncccc12)C(=O)OC
InChIInChI=1S/C15H13ClN2O4/c1-21-13(19)8-12(15(20)22-2)18-11-6-5-10(16)14-9(11)4-3-7-17-14/h3-8,18H,1-2H3/b12-8+
InChIKeyUYJHNMQLUCHGNI-XYOKQWHBSA-N
MW320.73 g/mol
LogP2.53
Rot. Bonds4

About dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate (PubChem CID 168570415) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate
PubChem CID168570415
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Namedimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Cl)c2ncccc12)C(=O)OC
InChIInChI=1S/C15H13ClN2O4/c1-21-13(19)8-12(15(20)22-2)18-11-6-5-10(16)14-9(11)4-3-7-17-14/h3-8,18H,1-2H3/b12-8+
InChIKeyUYJHNMQLUCHGNI-XYOKQWHBSA-N
XLogP2.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
3-amino-N-(8-chloroquinolin-5-yl)-2-methoxypropanamide
CID 106111764
2-bromo-N-(8-chloroquinolin-5-yl)propanamide
CID 107903962
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
6-[(8-chloroquinolin-5-yl)amino]-6-oxohexanoic acid
CID 60941268
N-(8-chloroquinolin-5-yl)-3-(ethylamino)propanamide
CID 55121574
dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate
CID 168566839
2-amino-N-(8-chloroquinolin-5-yl)-5-methoxypentanamide
CID 81071022
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
N-(8-chloroquinolin-5-yl)-2,2,3,3-tetrafluoropropanamide
CID 103732428

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate (CID 168570415) is dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(Cl)c2ncccc12)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate?
The InChIKey is UYJHNMQLUCHGNI-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-21-13(19)8-12(15(20)22-2)18-11-6-5-10(16)14-9(11)4-3-7-17-14/h3-8,18H,1-2H3/b12-8+.
What are the key properties of dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate has a molecular weight of 320.73 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168570415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).