trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol

C12H10NNa3O10 — CID 175309279

IUPACtrisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=[N+]([O-])c1ccccc1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H5NO3.C6H8O7.3Na/c8-6-4-2-1-3-5(6)7(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h1-4,8H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3
InChIKeyOEZMPJLXZCYRPP-UHFFFAOYSA-K
MW397.18 g/mol
LogP-12.94
Rot. Bonds6

About trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol

trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol (PubChem CID 175309279) has the molecular formula C12H10NNa3O10 and a molecular weight of 397.18 g/mol. Its IUPAC name is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol.

Molecular Properties

Compound Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol
PubChem CID175309279
Molecular FormulaC12H10NNa3O10
Molecular Weight397.18 g/mol
Exact Mass397.00
IUPAC Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=[N+]([O-])c1ccccc1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H5NO3.C6H8O7.3Na/c8-6-4-2-1-3-5(6)7(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h1-4,8H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3
InChIKeyOEZMPJLXZCYRPP-UHFFFAOYSA-K
XLogP-12.94
TPSA203.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 5-12.94
H-Bond Donors ≤ 52
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

disodium;hydride;2-nitrophenol
CID 174745512
methanol;2-nitrophenol
CID 157303764
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
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CID 20538790
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CID 23467444
1-chloro-2-nitrobenzene;2-nitrophenol
CID 175689577
2-nitroguanidine;2-nitrophenol
CID 18323468
azanium;2-hydroxypropane-1,2,3-tricarboxylate;silver
CID 160649248
molecular hydrogen;2-nitrophenol;phenol;hydrochloride
CID 174404115
dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
CID 174838282
sodium;hydride;3-nitro-2-phenylphenol
CID 175105710

Frequently Asked Questions

What is the IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol?
The IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol (CID 175309279) is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol.
What is the SMILES notation for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol?
The canonical SMILES for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=[N+]([O-])c1ccccc1O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol?
The InChIKey is OEZMPJLXZCYRPP-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H5NO3.C6H8O7.3Na/c8-6-4-2-1-3-5(6)7(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h1-4,8H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3.
What are the key properties of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol?
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol has a molecular weight of 397.18 g/mol, XLogP of -12.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;2-nitrophenol is sourced from PubChem (CID 175309279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).