sodium 2-carboxy-3-nitrobenzoate

C8H4NNaO6 — CID 70569623

IUPACsodium 2-carboxy-3-nitrobenzoate
SMILESO=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O.[Na+]
InChIInChI=1S/C8H5NO6.Na/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyZNAJNWHTCZMHMD-UHFFFAOYSA-M
MW233.11 g/mol
LogP-3.34
Rot. Bonds3

About sodium 2-carboxy-3-nitrobenzoate

sodium 2-carboxy-3-nitrobenzoate (PubChem CID 70569623) has the molecular formula C8H4NNaO6 and a molecular weight of 233.11 g/mol. Its IUPAC name is sodium 2-carboxy-3-nitrobenzoate.

Molecular Properties

Compound Namesodium 2-carboxy-3-nitrobenzoate
PubChem CID70569623
Molecular FormulaC8H4NNaO6
Molecular Weight233.11 g/mol
Exact Mass232.99
IUPAC Namesodium 2-carboxy-3-nitrobenzoate
SMILESO=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O.[Na+]
InChIInChI=1S/C8H5NO6.Na/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyZNAJNWHTCZMHMD-UHFFFAOYSA-M
XLogP-3.34
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 5-3.34
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

CID 70569621
CID 70569621
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
sodium 2,3-dicarboxybenzoate
CID 166682302
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
2-fluoro-6-nitrobenzoic acid
CID 603758
bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
2-chloro-6-nitrobenzoic acid
CID 170923318
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
sodium;hydride;2-nitrobenzoic acid
CID 173210089

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-3-nitrobenzoate?
The IUPAC name of sodium 2-carboxy-3-nitrobenzoate (CID 70569623) is sodium 2-carboxy-3-nitrobenzoate.
What is the SMILES notation for sodium 2-carboxy-3-nitrobenzoate?
The canonical SMILES for sodium 2-carboxy-3-nitrobenzoate is O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O.[Na+].
What is the InChIKey of sodium 2-carboxy-3-nitrobenzoate?
The InChIKey is ZNAJNWHTCZMHMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5NO6.Na/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-3-nitrobenzoate?
sodium 2-carboxy-3-nitrobenzoate has a molecular weight of 233.11 g/mol, XLogP of -3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-3-nitrobenzoate is sourced from PubChem (CID 70569623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).