acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

C8H13NO8 — CID 158026503

IUPACacetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCC#N.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C2H3N.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3;1H2
InChIKeyHIBPALZHZQDBMT-UHFFFAOYSA-N
MW251.19 g/mol
LogP-1.54
Rot. Bonds5

About acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (PubChem CID 158026503) has the molecular formula C8H13NO8 and a molecular weight of 251.19 g/mol. Its IUPAC name is acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.

Molecular Properties

Compound Nameacetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
PubChem CID158026503
Molecular FormulaC8H13NO8
Molecular Weight251.19 g/mol
Exact Mass251.06
IUPAC Nameacetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCC#N.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C2H3N.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3;1H2
InChIKeyHIBPALZHZQDBMT-UHFFFAOYSA-N
XLogP-1.54
TPSA187.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
cobalt;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 159047889
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
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173366193
hexapotassium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);tetrahydrate
CID 173194055
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173006490

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The IUPAC name of acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (CID 158026503) is acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.
What is the SMILES notation for acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The canonical SMILES for acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is CC#N.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The InChIKey is HIBPALZHZQDBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C2H3N.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3;1H2.
What are the key properties of acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate has a molecular weight of 251.19 g/mol, XLogP of -1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is sourced from PubChem (CID 158026503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).