2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid

C9H4F3N3O4 — CID 90418242

IUPAC2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESN#CC(C(=O)O)c1ncc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H4F3N3O4/c10-9(11,12)6-1-4(15(18)19)3-14-7(6)5(2-13)8(16)17/h1,3,5H,(H,16,17)
InChIKeyBVUBLXDJQKQXTG-UHFFFAOYSA-N
MW275.14 g/mol
LogP1.70
Rot. Bonds3

About 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid

2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 90418242) has the molecular formula C9H4F3N3O4 and a molecular weight of 275.14 g/mol. Its IUPAC name is 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
PubChem CID90418242
Molecular FormulaC9H4F3N3O4
Molecular Weight275.14 g/mol
Exact Mass275.02
IUPAC Name2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESN#CC(C(=O)O)c1ncc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H4F3N3O4/c10-9(11,12)6-1-4(15(18)19)3-14-7(6)5(2-13)8(16)17/h1,3,5H,(H,16,17)
InChIKeyBVUBLXDJQKQXTG-UHFFFAOYSA-N
XLogP1.70
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-bromo-5-nitro-3-(trifluoromethyl)pyridine
CID 53486350
2-(chloromethyl)-5-nitro-3-(trifluoromethyl)pyridine
CID 131500572
2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133096198
2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 55021351
5-nitro-2-(trifluoromethyl)pyridine-3-thiol
CID 130923500
5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine
CID 2727288
2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride
CID 170996328
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide
CID 133463753
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate
CID 152766144

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid (CID 90418242) is 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid is N#CC(C(=O)O)c1ncc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is BVUBLXDJQKQXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O4/c10-9(11,12)6-1-4(15(18)19)3-14-7(6)5(2-13)8(16)17/h1,3,5H,(H,16,17).
What are the key properties of 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid has a molecular weight of 275.14 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 90418242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).