sodium 6-carboxy-2,3-dinitrophenolate

C7H3N2NaO7 — CID 131712682

IUPACsodium 6-carboxy-2,3-dinitrophenolate
SMILESO=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[O-].[Na+]
InChIInChI=1S/C7H4N2O7.Na/c10-6-3(7(11)12)1-2-4(8(13)14)5(6)9(15)16;/h1-2,10H,(H,11,12);/q;+1/p-1
InChIKeyJRICDQWVGVIPTJ-UHFFFAOYSA-M
MW250.10 g/mol
LogP-2.72
Rot. Bonds3

About sodium 6-carboxy-2,3-dinitrophenolate

sodium 6-carboxy-2,3-dinitrophenolate (PubChem CID 131712682) has the molecular formula C7H3N2NaO7 and a molecular weight of 250.10 g/mol. Its IUPAC name is sodium 6-carboxy-2,3-dinitrophenolate.

Molecular Properties

Compound Namesodium 6-carboxy-2,3-dinitrophenolate
PubChem CID131712682
Molecular FormulaC7H3N2NaO7
Molecular Weight250.10 g/mol
Exact Mass249.98
IUPAC Namesodium 6-carboxy-2,3-dinitrophenolate
SMILESO=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[O-].[Na+]
InChIInChI=1S/C7H4N2O7.Na/c10-6-3(7(11)12)1-2-4(8(13)14)5(6)9(15)16;/h1-2,10H,(H,11,12);/q;+1/p-1
InChIKeyJRICDQWVGVIPTJ-UHFFFAOYSA-M
XLogP-2.72
TPSA146.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 5-2.72
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'}

Analyze sodium 6-carboxy-2,3-dinitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
4-carboxy-3-nitrophenolate
CID 54708016
3,6-dicarboxybenzene-1,2-diolate;manganese(2+)
CID 67068164
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
sodium;hydride;2-nitrobenzoic acid
CID 173210089
benzene;2-nitrobenzoic acid
CID 19891435
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
3-fluoro-4-nitro-2-phosphanylbenzoic acid
CID 163242077

Frequently Asked Questions

What is the IUPAC name of sodium 6-carboxy-2,3-dinitrophenolate?
The IUPAC name of sodium 6-carboxy-2,3-dinitrophenolate (CID 131712682) is sodium 6-carboxy-2,3-dinitrophenolate.
What is the SMILES notation for sodium 6-carboxy-2,3-dinitrophenolate?
The canonical SMILES for sodium 6-carboxy-2,3-dinitrophenolate is O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[O-].[Na+].
What is the InChIKey of sodium 6-carboxy-2,3-dinitrophenolate?
The InChIKey is JRICDQWVGVIPTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4N2O7.Na/c10-6-3(7(11)12)1-2-4(8(13)14)5(6)9(15)16;/h1-2,10H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 6-carboxy-2,3-dinitrophenolate?
sodium 6-carboxy-2,3-dinitrophenolate has a molecular weight of 250.10 g/mol, XLogP of -2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-carboxy-2,3-dinitrophenolate is sourced from PubChem (CID 131712682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).