sodium 2-carboxy-4-(2-nitroacetyl)phenolate

C9H6NNaO6 — CID 141122087

IUPACsodium 2-carboxy-4-(2-nitroacetyl)phenolate
SMILESO=C(C[N+](=O)[O-])c1ccc([O-])c(C(=O)O)c1.[Na+]
InChIInChI=1S/C9H7NO6.Na/c11-7-2-1-5(3-6(7)9(13)14)8(12)4-10(15)16;/h1-3,11H,4H2,(H,13,14);/q;+1/p-1
InChIKeyMASSWWFXMOKHJE-UHFFFAOYSA-M
MW247.14 g/mol
LogP-3.08
Rot. Bonds4

About sodium 2-carboxy-4-(2-nitroacetyl)phenolate

sodium 2-carboxy-4-(2-nitroacetyl)phenolate (PubChem CID 141122087) has the molecular formula C9H6NNaO6 and a molecular weight of 247.14 g/mol. Its IUPAC name is sodium 2-carboxy-4-(2-nitroacetyl)phenolate.

Molecular Properties

Compound Namesodium 2-carboxy-4-(2-nitroacetyl)phenolate
PubChem CID141122087
Molecular FormulaC9H6NNaO6
Molecular Weight247.14 g/mol
Exact Mass247.01
IUPAC Namesodium 2-carboxy-4-(2-nitroacetyl)phenolate
SMILESO=C(C[N+](=O)[O-])c1ccc([O-])c(C(=O)O)c1.[Na+]
InChIInChI=1S/C9H7NO6.Na/c11-7-2-1-5(3-6(7)9(13)14)8(12)4-10(15)16;/h1-3,11H,4H2,(H,13,14);/q;+1/p-1
InChIKeyMASSWWFXMOKHJE-UHFFFAOYSA-M
XLogP-3.08
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 5-3.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

sodium 2,4-dicarboxyphenolate
CID 159837316
2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium
CID 139744491
2-nitro-5-(2-phenylacetyl)benzoic acid
CID 70152751
2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium
CID 54719671
azanium 2-carboxy-4-hydroxyphenolate
CID 54715378
4-(azaniumylmethyl)-2-carboxyphenolate
CID 54740958
bismuth tris(2-carboxy-4-chlorophenolate)
CID 54734267
sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
CID 142689334
1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone
CID 175036046
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
2-carboxy-4-diazoniophenolate
CID 54682470
2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid
CID 143248473

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-4-(2-nitroacetyl)phenolate?
The IUPAC name of sodium 2-carboxy-4-(2-nitroacetyl)phenolate (CID 141122087) is sodium 2-carboxy-4-(2-nitroacetyl)phenolate.
What is the SMILES notation for sodium 2-carboxy-4-(2-nitroacetyl)phenolate?
The canonical SMILES for sodium 2-carboxy-4-(2-nitroacetyl)phenolate is O=C(C[N+](=O)[O-])c1ccc([O-])c(C(=O)O)c1.[Na+].
What is the InChIKey of sodium 2-carboxy-4-(2-nitroacetyl)phenolate?
The InChIKey is MASSWWFXMOKHJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7NO6.Na/c11-7-2-1-5(3-6(7)9(13)14)8(12)4-10(15)16;/h1-3,11H,4H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-4-(2-nitroacetyl)phenolate?
sodium 2-carboxy-4-(2-nitroacetyl)phenolate has a molecular weight of 247.14 g/mol, XLogP of -3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-4-(2-nitroacetyl)phenolate is sourced from PubChem (CID 141122087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).