sodium 4-methyl-2-nitrophenolate

C7H6NNaO3 — CID 12989561

IUPACsodium 4-methyl-2-nitrophenolate
SMILESCc1ccc([O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H7NO3.Na/c1-5-2-3-7(9)6(4-5)8(10)11;/h2-4,9H,1H3;/q;+1/p-1
InChIKeyKYNMCMXRQHOZRP-UHFFFAOYSA-M
MW175.12 g/mol
LogP-2.02
Rot. Bonds1

About sodium 4-methyl-2-nitrophenolate

sodium 4-methyl-2-nitrophenolate (PubChem CID 12989561) has the molecular formula C7H6NNaO3 and a molecular weight of 175.12 g/mol. Its IUPAC name is sodium 4-methyl-2-nitrophenolate.

Molecular Properties

Compound Namesodium 4-methyl-2-nitrophenolate
PubChem CID12989561
Molecular FormulaC7H6NNaO3
Molecular Weight175.12 g/mol
Exact Mass175.02
IUPAC Namesodium 4-methyl-2-nitrophenolate
SMILESCc1ccc([O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H7NO3.Na/c1-5-2-3-7(9)6(4-5)8(10)11;/h2-4,9H,1H3;/q;+1/p-1
InChIKeyKYNMCMXRQHOZRP-UHFFFAOYSA-M
XLogP-2.02
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.12
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-methyl-2-nitrophenolate
CID 6989903
1,4-dimethyl-2-nitrobenzene
CID 20849377
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-tert-butyl-2-nitrophenolate
CID 101202828
4-hydroxy-2-nitrophenolate
CID 36690956
1-deuteriooxy-4-methyl-2-nitrobenzene
CID 138396001
CID 89213889
CID 89213889
4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085

Frequently Asked Questions

What is the IUPAC name of sodium 4-methyl-2-nitrophenolate?
The IUPAC name of sodium 4-methyl-2-nitrophenolate (CID 12989561) is sodium 4-methyl-2-nitrophenolate.
What is the SMILES notation for sodium 4-methyl-2-nitrophenolate?
The canonical SMILES for sodium 4-methyl-2-nitrophenolate is Cc1ccc([O-])c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-methyl-2-nitrophenolate?
The InChIKey is KYNMCMXRQHOZRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO3.Na/c1-5-2-3-7(9)6(4-5)8(10)11;/h2-4,9H,1H3;/q;+1/p-1.
What are the key properties of sodium 4-methyl-2-nitrophenolate?
sodium 4-methyl-2-nitrophenolate has a molecular weight of 175.12 g/mol, XLogP of -2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methyl-2-nitrophenolate is sourced from PubChem (CID 12989561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).