(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid

C17H11NO8 — CID 150385292

IUPAC(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)c1cc2ccccc2nc1/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C17H11NO8/c19-13(20)6-10(16(23)24)9-5-8-3-1-2-4-12(8)18-15(9)11(17(25)26)7-14(21)22/h1-7H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/b10-6+,11-7+
InChIKeyHAOPAHRKLBLHEH-JMQWPVDRSA-N
MW357.27 g/mol
LogP1.34
Rot. Bonds6

About (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid

(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid (PubChem CID 150385292) has the molecular formula C17H11NO8 and a molecular weight of 357.27 g/mol. Its IUPAC name is (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid
PubChem CID150385292
Molecular FormulaC17H11NO8
Molecular Weight357.27 g/mol
Exact Mass357.05
IUPAC Name(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)c1cc2ccccc2nc1/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C17H11NO8/c19-13(20)6-10(16(23)24)9-5-8-3-1-2-4-12(8)18-15(9)11(17(25)26)7-14(21)22/h1-7H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/b10-6+,11-7+
InChIKeyHAOPAHRKLBLHEH-JMQWPVDRSA-N
XLogP1.34
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid with MolForge

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Related Compounds

formic acid;quinoline-2,3-dicarboxylic acid
CID 174725095
ethene;(Z)-2-naphthalen-1-ylbut-2-enedioic acid
CID 175176672
(Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol
CID 174360999
2-ethenylquinoline-3-carboxylic acid
CID 70491701
2-(2-fluoroquinolin-3-yl)prop-2-enoic acid
CID 175073828
2-phenylquinoline-3-carboxamide
CID 22159420
(Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid
CID 174569443
tert-butyl 3-benzoylquinoline-2-carboxylate
CID 176908706
3-benzoylquinoline-2-carbaldehyde;ethane;methane
CID 159716405
2-(2-bromoethyl)quinoline-3-carboxylic acid
CID 175581209
3-(triazol-2-yl)quinoline-2-carboxylic acid
CID 90411394
acridine
CID 21226281

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid?
The IUPAC name of (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid (CID 150385292) is (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid is O=C(O)/C=C(/C(=O)O)c1cc2ccccc2nc1/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid?
The InChIKey is HAOPAHRKLBLHEH-JMQWPVDRSA-N. The full InChI is InChI=1S/C17H11NO8/c19-13(20)6-10(16(23)24)9-5-8-3-1-2-4-12(8)18-15(9)11(17(25)26)7-14(21)22/h1-7H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/b10-6+,11-7+.
What are the key properties of (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid?
(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid has a molecular weight of 357.27 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid is sourced from PubChem (CID 150385292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).