bis(benzonitrile);2,3-dihydroxybutanedioic acid

C18H16N2O6 — CID 174576912

IUPACbis(benzonitrile);2,3-dihydroxybutanedioic acid
SMILESN#Cc1ccccc1.N#Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C7H5N.C4H6O6/c2*8-6-7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h2*1-5H;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyUJYNTZCFCSGLPB-UHFFFAOYSA-N
MW356.33 g/mol
LogP0.99
Rot. Bonds3

About bis(benzonitrile);2,3-dihydroxybutanedioic acid

bis(benzonitrile);2,3-dihydroxybutanedioic acid (PubChem CID 174576912) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is bis(benzonitrile);2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebis(benzonitrile);2,3-dihydroxybutanedioic acid
PubChem CID174576912
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Namebis(benzonitrile);2,3-dihydroxybutanedioic acid
SMILESN#Cc1ccccc1.N#Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C7H5N.C4H6O6/c2*8-6-7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h2*1-5H;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyUJYNTZCFCSGLPB-UHFFFAOYSA-N
XLogP0.99
TPSA162.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 67741603
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Frequently Asked Questions

What is the IUPAC name of bis(benzonitrile);2,3-dihydroxybutanedioic acid?
The IUPAC name of bis(benzonitrile);2,3-dihydroxybutanedioic acid (CID 174576912) is bis(benzonitrile);2,3-dihydroxybutanedioic acid.
What is the SMILES notation for bis(benzonitrile);2,3-dihydroxybutanedioic acid?
The canonical SMILES for bis(benzonitrile);2,3-dihydroxybutanedioic acid is N#Cc1ccccc1.N#Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of bis(benzonitrile);2,3-dihydroxybutanedioic acid?
The InChIKey is UJYNTZCFCSGLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5N.C4H6O6/c2*8-6-7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h2*1-5H;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of bis(benzonitrile);2,3-dihydroxybutanedioic acid?
bis(benzonitrile);2,3-dihydroxybutanedioic acid has a molecular weight of 356.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzonitrile);2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 174576912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).