(E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)

C24H16N4O4 — CID 139079968

IUPAC(E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)
SMILESN#Cc1ccc2ccccc2n1.N#Cc1ccc2ccccc2n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C10H6N2.C4H4O4/c2*11-7-9-6-5-8-3-1-2-4-10(8)12-9;5-3(6)1-2-4(7)8/h2*1-6H;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyYFNRAMWTQNJXBS-WXXKFALUSA-N
MW424.42 g/mol
LogP3.92
Rot. Bonds2

About (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)

(E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile) (PubChem CID 139079968) has the molecular formula C24H16N4O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)
PubChem CID139079968
Molecular FormulaC24H16N4O4
Molecular Weight424.42 g/mol
Exact Mass424.12
IUPAC Name(E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)
SMILESN#Cc1ccc2ccccc2n1.N#Cc1ccc2ccccc2n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C10H6N2.C4H4O4/c2*11-7-9-6-5-8-3-1-2-4-10(8)12-9;5-3(6)1-2-4(7)8/h2*1-6H;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyYFNRAMWTQNJXBS-WXXKFALUSA-N
XLogP3.92
TPSA147.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-quinolin-2-ylethynyl)pyridine-2-carbonitrile
CID 71563215
bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline
CID 6420043
(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
CID 6507948
2,1-benzoxazole;(E)-but-2-enedioic acid
CID 23368349
5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 139967549
copper;quinoline-2-carboxylic acid
CID 68537473
europium;quinoline-2-carboxylic acid
CID 87730482
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
5-aminoquinoline-2-carbonitrile
CID 133061307
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
CID 18400646
(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline
CID 158143559

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)?
The IUPAC name of (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile) (CID 139079968) is (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile) is N#Cc1ccc2ccccc2n1.N#Cc1ccc2ccccc2n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)?
The InChIKey is YFNRAMWTQNJXBS-WXXKFALUSA-N. The full InChI is InChI=1S/2C10H6N2.C4H4O4/c2*11-7-9-6-5-8-3-1-2-4-10(8)12-9;5-3(6)1-2-4(7)8/h2*1-6H;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)?
(E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile) has a molecular weight of 424.42 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile) is sourced from PubChem (CID 139079968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).