sodium 4-methyl-2,6-dinitrophenolate

C7H5N2NaO5 — CID 102438433

IUPACsodium 4-methyl-2,6-dinitrophenolate
SMILESCc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H6N2O5.Na/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14;/h2-3,10H,1H3;/q;+1/p-1
InChIKeyKXXUTJKDTLRQTQ-UHFFFAOYSA-M
MW220.12 g/mol
LogP-2.11
Rot. Bonds2

About sodium 4-methyl-2,6-dinitrophenolate

sodium 4-methyl-2,6-dinitrophenolate (PubChem CID 102438433) has the molecular formula C7H5N2NaO5 and a molecular weight of 220.12 g/mol. Its IUPAC name is sodium 4-methyl-2,6-dinitrophenolate.

Molecular Properties

Compound Namesodium 4-methyl-2,6-dinitrophenolate
PubChem CID102438433
Molecular FormulaC7H5N2NaO5
Molecular Weight220.12 g/mol
Exact Mass220.01
IUPAC Namesodium 4-methyl-2,6-dinitrophenolate
SMILESCc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H6N2O5.Na/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14;/h2-3,10H,1H3;/q;+1/p-1
InChIKeyKXXUTJKDTLRQTQ-UHFFFAOYSA-M
XLogP-2.11
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
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 4-methyl-2-nitrophenolate
CID 12989561
calcium bis(2,4,6-trinitrophenolate)
CID 517024
4-chloro-2,6-dinitrophenolate
CID 36690453
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
4-methyl-2-nitrophenolate
CID 6989903
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
2-chloro-5-methyl-3-nitrobenzaldehyde
CID 119004407
1,4-dimethyl-2-nitrobenzene
CID 20849377
6-methyl-4-nitro-2,3-dihydroinden-1-one
CID 20643039
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114

Frequently Asked Questions

What is the IUPAC name of sodium 4-methyl-2,6-dinitrophenolate?
The IUPAC name of sodium 4-methyl-2,6-dinitrophenolate (CID 102438433) is sodium 4-methyl-2,6-dinitrophenolate.
What is the SMILES notation for sodium 4-methyl-2,6-dinitrophenolate?
The canonical SMILES for sodium 4-methyl-2,6-dinitrophenolate is Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-methyl-2,6-dinitrophenolate?
The InChIKey is KXXUTJKDTLRQTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O5.Na/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14;/h2-3,10H,1H3;/q;+1/p-1.
What are the key properties of sodium 4-methyl-2,6-dinitrophenolate?
sodium 4-methyl-2,6-dinitrophenolate has a molecular weight of 220.12 g/mol, XLogP of -2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methyl-2,6-dinitrophenolate is sourced from PubChem (CID 102438433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).