sodium 3-carboxy-2-methyl-4,5-dinitrophenolate

C8H5N2NaO7 — CID 88791024

IUPACsodium 3-carboxy-2-methyl-4,5-dinitrophenolate
SMILESCc1c([O-])cc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)O.[Na+]
InChIInChI=1S/C8H6N2O7.Na/c1-3-5(11)2-4(9(14)15)7(10(16)17)6(3)8(12)13;/h2,11H,1H3,(H,12,13);/q;+1/p-1
InChIKeyJVEVUELHKQXWFI-UHFFFAOYSA-M
MW264.12 g/mol
LogP-2.41
Rot. Bonds3

About sodium 3-carboxy-2-methyl-4,5-dinitrophenolate

sodium 3-carboxy-2-methyl-4,5-dinitrophenolate (PubChem CID 88791024) has the molecular formula C8H5N2NaO7 and a molecular weight of 264.12 g/mol. Its IUPAC name is sodium 3-carboxy-2-methyl-4,5-dinitrophenolate.

Molecular Properties

Compound Namesodium 3-carboxy-2-methyl-4,5-dinitrophenolate
PubChem CID88791024
Molecular FormulaC8H5N2NaO7
Molecular Weight264.12 g/mol
Exact Mass264.00
IUPAC Namesodium 3-carboxy-2-methyl-4,5-dinitrophenolate
SMILESCc1c([O-])cc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)O.[Na+]
InChIInChI=1S/C8H6N2O7.Na/c1-3-5(11)2-4(9(14)15)7(10(16)17)6(3)8(12)13;/h2,11H,1H3,(H,12,13);/q;+1/p-1
InChIKeyJVEVUELHKQXWFI-UHFFFAOYSA-M
XLogP-2.41
TPSA146.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
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'}

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Related Compounds

sodium 2-carboxy-3-methyl-4-nitrophenolate
CID 57376467
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2,4,6-trinitrobenzoic acid
CID 8518
6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
2,6-dichloro-4-methyl-5-nitropyridine-3-carboxylic acid
CID 71414970
2,3-dichloro-4-methyl-6-nitrobenzoic acid
CID 87869855
azane;2,4,6-trinitrobenzoic acid
CID 173315139
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
sodium 4-methyl-2-nitrophenolate
CID 12989561

Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxy-2-methyl-4,5-dinitrophenolate?
The IUPAC name of sodium 3-carboxy-2-methyl-4,5-dinitrophenolate (CID 88791024) is sodium 3-carboxy-2-methyl-4,5-dinitrophenolate.
What is the SMILES notation for sodium 3-carboxy-2-methyl-4,5-dinitrophenolate?
The canonical SMILES for sodium 3-carboxy-2-methyl-4,5-dinitrophenolate is Cc1c([O-])cc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)O.[Na+].
What is the InChIKey of sodium 3-carboxy-2-methyl-4,5-dinitrophenolate?
The InChIKey is JVEVUELHKQXWFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6N2O7.Na/c1-3-5(11)2-4(9(14)15)7(10(16)17)6(3)8(12)13;/h2,11H,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-carboxy-2-methyl-4,5-dinitrophenolate?
sodium 3-carboxy-2-methyl-4,5-dinitrophenolate has a molecular weight of 264.12 g/mol, XLogP of -2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxy-2-methyl-4,5-dinitrophenolate is sourced from PubChem (CID 88791024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).