sodium 2-methoxy-5-nitrophenolate

C7H6NNaO4 — CID 3017748

IUPACsodium 2-methoxy-5-nitrophenolate
SMILESCOc1ccc([N+](=O)[O-])cc1[O-].[Na+]
InChIInChI=1S/C7H7NO4.Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;/h2-4,9H,1H3;/q;+1/p-1
InChIKeyKBRKFTKQRMYINW-UHFFFAOYSA-M
MW191.12 g/mol
LogP-2.32
Rot. Bonds2

About sodium 2-methoxy-5-nitrophenolate

sodium 2-methoxy-5-nitrophenolate (PubChem CID 3017748) has the molecular formula C7H6NNaO4 and a molecular weight of 191.12 g/mol. Its IUPAC name is sodium 2-methoxy-5-nitrophenolate.

Molecular Properties

Compound Namesodium 2-methoxy-5-nitrophenolate
PubChem CID3017748
Molecular FormulaC7H6NNaO4
Molecular Weight191.12 g/mol
Exact Mass191.02
IUPAC Namesodium 2-methoxy-5-nitrophenolate
SMILESCOc1ccc([N+](=O)[O-])cc1[O-].[Na+]
InChIInChI=1S/C7H7NO4.Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;/h2-4,9H,1H3;/q;+1/p-1
InChIKeyKBRKFTKQRMYINW-UHFFFAOYSA-M
XLogP-2.32
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.12
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
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

4-Nitroanisole
CID 7485
2-Methoxy-4-nitrophenol
CID 76738
4-Methoxy-2-nitroaniline
CID 66793
3,4-Dimethoxyaniline
CID 22770
Benzene, 1-methoxy-3,5-dinitro-
CID 79231
2-Methoxy-5-nitrophenol
CID 69471
1,2-Dimethoxy-4,5-dinitrobenzene
CID 222989
3-Nitroanisole
CID 11140
1,2-Dimethoxy-4-nitrobenzene
CID 69728
1,3-Benzodioxole, 5-nitro-
CID 75798
2-Methoxy-4-nitrosophenol
CID 99847
1-Methoxy-4-nitrosobenzene
CID 15197

Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxy-5-nitrophenolate?
The IUPAC name of sodium 2-methoxy-5-nitrophenolate (CID 3017748) is sodium 2-methoxy-5-nitrophenolate.
What is the SMILES notation for sodium 2-methoxy-5-nitrophenolate?
The canonical SMILES for sodium 2-methoxy-5-nitrophenolate is COc1ccc([N+](=O)[O-])cc1[O-].[Na+].
What is the InChIKey of sodium 2-methoxy-5-nitrophenolate?
The InChIKey is KBRKFTKQRMYINW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4.Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;/h2-4,9H,1H3;/q;+1/p-1.
What are the key properties of sodium 2-methoxy-5-nitrophenolate?
sodium 2-methoxy-5-nitrophenolate has a molecular weight of 191.12 g/mol, XLogP of -2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxy-5-nitrophenolate is sourced from PubChem (CID 3017748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).