sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate

C8H6NNaO8 — CID 67826864

IUPACsodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1.O=C([O-])O.[Na+]
InChIInChI=1S/C7H5NO5.CH2O3.Na/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;2-1(3)4;/h1-4H,(H,9,10);(H2,2,3,4);/q;;+1/p-1
InChIKeyZRYLUOWXQLQXRP-UHFFFAOYSA-M
MW267.12 g/mol
LogP-2.46
Rot. Bonds2

About sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate

sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate (PubChem CID 67826864) has the molecular formula C8H6NNaO8 and a molecular weight of 267.12 g/mol. Its IUPAC name is sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate.

Molecular Properties

Compound Namesodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
PubChem CID67826864
Molecular FormulaC8H6NNaO8
Molecular Weight267.12 g/mol
Exact Mass267.00
IUPAC Namesodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1.O=C([O-])O.[Na+]
InChIInChI=1S/C7H5NO5.CH2O3.Na/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;2-1(3)4;/h1-4H,(H,9,10);(H2,2,3,4);/q;;+1/p-1
InChIKeyZRYLUOWXQLQXRP-UHFFFAOYSA-M
XLogP-2.46
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 5-2.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium (4-nitrophenyl) carbonate
CID 172808838
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate
CID 174217270
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
CID 174317395
CID 174317395

Frequently Asked Questions

What is the IUPAC name of sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate?
The IUPAC name of sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate (CID 67826864) is sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate.
What is the SMILES notation for sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate?
The canonical SMILES for sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate is O=C(O)Oc1ccc([N+](=O)[O-])cc1.O=C([O-])O.[Na+].
What is the InChIKey of sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate?
The InChIKey is ZRYLUOWXQLQXRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO5.CH2O3.Na/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;2-1(3)4;/h1-4H,(H,9,10);(H2,2,3,4);/q;;+1/p-1.
What are the key properties of sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate?
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate has a molecular weight of 267.12 g/mol, XLogP of -2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate is sourced from PubChem (CID 67826864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).