2,3-bis(4-cyanobenzoyl)butanedioic acid

C20H12N2O6 — CID 101374827

IUPAC2,3-bis(4-cyanobenzoyl)butanedioic acid
SMILESN#Cc1ccc(C(=O)C(C(=O)O)C(C(=O)O)C(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H12N2O6/c21-9-11-1-5-13(6-2-11)17(23)15(19(25)26)16(20(27)28)18(24)14-7-3-12(10-22)4-8-14/h1-8,15-16H,(H,25,26)(H,27,28)
InChIKeyYFLBYWSFRKNSBI-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.90
Rot. Bonds7

About 2,3-bis(4-cyanobenzoyl)butanedioic acid

2,3-bis(4-cyanobenzoyl)butanedioic acid (PubChem CID 101374827) has the molecular formula C20H12N2O6 and a molecular weight of 376.32 g/mol. Its IUPAC name is 2,3-bis(4-cyanobenzoyl)butanedioic acid.

Molecular Properties

Compound Name2,3-bis(4-cyanobenzoyl)butanedioic acid
PubChem CID101374827
Molecular FormulaC20H12N2O6
Molecular Weight376.32 g/mol
Exact Mass376.07
IUPAC Name2,3-bis(4-cyanobenzoyl)butanedioic acid
SMILESN#Cc1ccc(C(=O)C(C(=O)O)C(C(=O)O)C(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H12N2O6/c21-9-11-1-5-13(6-2-11)17(23)15(19(25)26)16(20(27)28)18(24)14-7-3-12(10-22)4-8-14/h1-8,15-16H,(H,25,26)(H,27,28)
InChIKeyYFLBYWSFRKNSBI-UHFFFAOYSA-N
XLogP1.90
TPSA156.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanobenzoyl)butanoic acid
CID 67830865
4-(2-bromopropanoyl)benzonitrile
CID 22563379
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile
CID 124565560
4-cyanobenzoyl bromide
CID 22321969
4-(2-cyano-3-phenylpropanoyl)benzonitrile
CID 59504813
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-cyanobenzoyl)butanedioic acid?
The IUPAC name of 2,3-bis(4-cyanobenzoyl)butanedioic acid (CID 101374827) is 2,3-bis(4-cyanobenzoyl)butanedioic acid.
What is the SMILES notation for 2,3-bis(4-cyanobenzoyl)butanedioic acid?
The canonical SMILES for 2,3-bis(4-cyanobenzoyl)butanedioic acid is N#Cc1ccc(C(=O)C(C(=O)O)C(C(=O)O)C(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2,3-bis(4-cyanobenzoyl)butanedioic acid?
The InChIKey is YFLBYWSFRKNSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O6/c21-9-11-1-5-13(6-2-11)17(23)15(19(25)26)16(20(27)28)18(24)14-7-3-12(10-22)4-8-14/h1-8,15-16H,(H,25,26)(H,27,28).
What are the key properties of 2,3-bis(4-cyanobenzoyl)butanedioic acid?
2,3-bis(4-cyanobenzoyl)butanedioic acid has a molecular weight of 376.32 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-cyanobenzoyl)butanedioic acid is sourced from PubChem (CID 101374827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).