dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate

C16H16N2O5 — CID 168568951

IUPACdimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2[nH]c(=O)cc(C)c2c1)C(=O)OC
InChIInChI=1S/C16H16N2O5/c1-9-6-14(19)18-12-5-4-10(7-11(9)12)17-13(16(21)23-3)8-15(20)22-2/h4-8,17H,1-3H3,(H,18,19)/b13-8+
InChIKeyWROWYQYWFHSBEQ-MDWZMJQESA-N
MW316.31 g/mol
LogP1.48
Rot. Bonds4

About dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate

dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate (PubChem CID 168568951) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate
PubChem CID168568951
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namedimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2[nH]c(=O)cc(C)c2c1)C(=O)OC
InChIInChI=1S/C16H16N2O5/c1-9-6-14(19)18-12-5-4-10(7-11(9)12)17-13(16(21)23-3)8-15(20)22-2/h4-8,17H,1-3H3,(H,18,19)/b13-8+
InChIKeyWROWYQYWFHSBEQ-MDWZMJQESA-N
XLogP1.48
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate with MolForge

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Related Compounds

dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[4-methyl-3-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567362
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate (CID 168568951) is dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2[nH]c(=O)cc(C)c2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate?
The InChIKey is WROWYQYWFHSBEQ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H16N2O5/c1-9-6-14(19)18-12-5-4-10(7-11(9)12)17-13(16(21)23-3)8-15(20)22-2/h4-8,17H,1-3H3,(H,18,19)/b13-8+.
What are the key properties of dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate has a molecular weight of 316.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate is sourced from PubChem (CID 168568951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).