sodium 2-carboxy-3-methyl-4-nitrophenolate

C8H6NNaO5 — CID 57376467

IUPACsodium 2-carboxy-3-methyl-4-nitrophenolate
SMILESCc1c([N+](=O)[O-])ccc([O-])c1C(=O)O.[Na+]
InChIInChI=1S/C8H7NO5.Na/c1-4-5(9(13)14)2-3-6(10)7(4)8(11)12;/h2-3,10H,1H3,(H,11,12);/q;+1/p-1
InChIKeyGJQGFOXZBOFPOO-UHFFFAOYSA-M
MW219.13 g/mol
LogP-2.32
Rot. Bonds2

About sodium 2-carboxy-3-methyl-4-nitrophenolate

sodium 2-carboxy-3-methyl-4-nitrophenolate (PubChem CID 57376467) has the molecular formula C8H6NNaO5 and a molecular weight of 219.13 g/mol. Its IUPAC name is sodium 2-carboxy-3-methyl-4-nitrophenolate.

Molecular Properties

Compound Namesodium 2-carboxy-3-methyl-4-nitrophenolate
PubChem CID57376467
Molecular FormulaC8H6NNaO5
Molecular Weight219.13 g/mol
Exact Mass219.01
IUPAC Namesodium 2-carboxy-3-methyl-4-nitrophenolate
SMILESCc1c([N+](=O)[O-])ccc([O-])c1C(=O)O.[Na+]
InChIInChI=1S/C8H7NO5.Na/c1-4-5(9(13)14)2-3-6(10)7(4)8(11)12;/h2-3,10H,1H3,(H,11,12);/q;+1/p-1
InChIKeyGJQGFOXZBOFPOO-UHFFFAOYSA-M
XLogP-2.32
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 5-2.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
sodium 3-carboxy-2-methyl-4,5-dinitrophenolate
CID 88791024
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2,6-dimethyl-3-nitrobenzamide
CID 118992531
3-methyl-4-nitropyridine-2-carboxylic acid
CID 21297413
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
methyl 2-(6-fluoro-2-methyl-3-nitrophenyl)-2-oxoacetate
CID 144932423
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-3-methyl-4-nitrophenolate?
The IUPAC name of sodium 2-carboxy-3-methyl-4-nitrophenolate (CID 57376467) is sodium 2-carboxy-3-methyl-4-nitrophenolate.
What is the SMILES notation for sodium 2-carboxy-3-methyl-4-nitrophenolate?
The canonical SMILES for sodium 2-carboxy-3-methyl-4-nitrophenolate is Cc1c([N+](=O)[O-])ccc([O-])c1C(=O)O.[Na+].
What is the InChIKey of sodium 2-carboxy-3-methyl-4-nitrophenolate?
The InChIKey is GJQGFOXZBOFPOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO5.Na/c1-4-5(9(13)14)2-3-6(10)7(4)8(11)12;/h2-3,10H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-3-methyl-4-nitrophenolate?
sodium 2-carboxy-3-methyl-4-nitrophenolate has a molecular weight of 219.13 g/mol, XLogP of -2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-3-methyl-4-nitrophenolate is sourced from PubChem (CID 57376467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).