benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid

C13H13NO7 — CID 161357104

IUPACbenzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN#Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H5N.C6H8O7/c8-6-7-4-2-1-3-5-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-5H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVORORNSITUBPGG-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.31
Rot. Bonds5

About benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid

benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 161357104) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namebenzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID161357104
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Namebenzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN#Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H5N.C6H8O7/c8-6-7-4-2-1-3-5-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-5H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVORORNSITUBPGG-UHFFFAOYSA-N
XLogP0.31
TPSA155.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
benzonitrile;butanoic acid
CID 67781984
CID 131842539
CID 131842539
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
CID 174885408
2-hydroxypropane-1,2,3-tricarboxylic acid;nickel;trihydrate
CID 155387795
CID 158985264
CID 158985264
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;trihydrate
CID 175162796
cobalt;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 159047889
aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175048959
dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 174842577
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501

Frequently Asked Questions

What is the IUPAC name of benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 161357104) is benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid is N#Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VORORNSITUBPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.C6H8O7/c8-6-7-4-2-1-3-5-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-5H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid?
benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 295.25 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 161357104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).