sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate

C8H4F3N2NaO4 — CID 139026452

IUPACsodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESO=C([O-])Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C8H5F3N2O4.Na/c9-8(10,11)4-1-6(13(16)17)5(12-3-4)2-7(14)15;/h1,3H,2H2,(H,14,15);/q;+1/p-1
InChIKeyAVSSKDIOQSOYQI-UHFFFAOYSA-M
MW272.11 g/mol
LogP-2.69
Rot. Bonds3

About sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate

sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 139026452) has the molecular formula C8H4F3N2NaO4 and a molecular weight of 272.11 g/mol. Its IUPAC name is sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Namesodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID139026452
Molecular FormulaC8H4F3N2NaO4
Molecular Weight272.11 g/mol
Exact Mass272.00
IUPAC Namesodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESO=C([O-])Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C8H5F3N2O4.Na/c9-8(10,11)4-1-6(13(16)17)5(12-3-4)2-7(14)15;/h1,3H,2H2,(H,14,15);/q;+1/p-1
InChIKeyAVSSKDIOQSOYQI-UHFFFAOYSA-M
XLogP-2.69
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 5-2.69
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

2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118704084
ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 167506629
2-(5-fluoro-3-nitro-2-pyridinyl)acetic acid
CID 130830429
2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
CID 125116609
2-chloro-3-nitro-5-(trifluoromethyl)pyridine;phosphoryl trichloride
CID 158145766
2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 70015455
4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
2-nitro-5-(trifluoromethyl)pyridine-3-thiol
CID 130982298
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
CID 24903266
methyl 2-(5-hydroxy-3-nitro-2-pyridinyl)acetate
CID 133097183

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate (CID 139026452) is sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate is O=C([O-])Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is AVSSKDIOQSOYQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3N2O4.Na/c9-8(10,11)4-1-6(13(16)17)5(12-3-4)2-7(14)15;/h1,3H,2H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate?
sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 272.11 g/mol, XLogP of -2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 139026452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).