2-hydroxypropane-1,2,3-tricarboxylate nitrate

C6H5NO10-4 — CID 23069429

IUPAC2-hydroxypropane-1,2,3-tricarboxylate nitrate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C6H8O7.NO3/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;-1/p-3
InChIKeyFTKNPDGQPCOFQF-UHFFFAOYSA-K
MW251.10 g/mol
LogP-5.49
Rot. Bonds5

About 2-hydroxypropane-1,2,3-tricarboxylate nitrate

2-hydroxypropane-1,2,3-tricarboxylate nitrate (PubChem CID 23069429) has the molecular formula C6H5NO10-4 and a molecular weight of 251.10 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylate nitrate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylate nitrate
PubChem CID23069429
Molecular FormulaC6H5NO10-4
Molecular Weight251.10 g/mol
Exact Mass250.99
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylate nitrate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C6H8O7.NO3/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;-1/p-3
InChIKeyFTKNPDGQPCOFQF-UHFFFAOYSA-K
XLogP-5.49
TPSA206.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.10
LogP ≤ 5-5.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
azane;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(zirconium(4+))
CID 173362553
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
CID 86269183
bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(lead(2+));trihydrate
CID 2735068
2-hydroxypropane-1,2,3-tricarboxylate;nickel(3+);dihydrate
CID 160518842

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate nitrate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate nitrate (CID 23069429) is 2-hydroxypropane-1,2,3-tricarboxylate nitrate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylate nitrate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylate nitrate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=[N+]([O-])[O-].
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylate nitrate?
The InChIKey is FTKNPDGQPCOFQF-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.NO3/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;-1/p-3.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylate nitrate?
2-hydroxypropane-1,2,3-tricarboxylate nitrate has a molecular weight of 251.10 g/mol, XLogP of -5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylate nitrate is sourced from PubChem (CID 23069429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).