3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid

C12H11F3N2O5 — CID 169126001

IUPAC3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESC=CC[C@@H](C)Oc1nc(C(=O)O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O5/c1-3-4-6(2)22-10-7(12(13,14)15)5-8(17(20)21)9(16-10)11(18)19/h3,5-6H,1,4H2,2H3,(H,18,19)/t6-/m1/s1
InChIKeyYTIAAKSVKVHTRP-ZCFIWIBFSA-N
MW320.22 g/mol
LogP3.05
Rot. Bonds6

About 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid

3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 169126001) has the molecular formula C12H11F3N2O5 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID169126001
Molecular FormulaC12H11F3N2O5
Molecular Weight320.22 g/mol
Exact Mass320.06
IUPAC Name3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESC=CC[C@@H](C)Oc1nc(C(=O)O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O5/c1-3-4-6(2)22-10-7(12(13,14)15)5-8(17(20)21)9(16-10)11(18)19/h3,5-6H,1,4H2,2H3,(H,18,19)/t6-/m1/s1
InChIKeyYTIAAKSVKVHTRP-ZCFIWIBFSA-N
XLogP3.05
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 169126001) is 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid is C=CC[C@@H](C)Oc1nc(C(=O)O)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is YTIAAKSVKVHTRP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H11F3N2O5/c1-3-4-6(2)22-10-7(12(13,14)15)5-8(17(20)21)9(16-10)11(18)19/h3,5-6H,1,4H2,2H3,(H,18,19)/t6-/m1/s1.
What are the key properties of 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 320.22 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 169126001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).