3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

C13H5Cl2F3N2O4 — CID 166584127

IUPAC3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H5Cl2F3N2O4/c14-6-1-2-8(19-11(6)12(21)22)10-7(15)3-5(13(16,17)18)4-9(10)20(23)24/h1-4H,(H,21,22)
InChIKeyGZBVCJIYVSOOBE-UHFFFAOYSA-N
MW381.09 g/mol
LogP4.68
Rot. Bonds3

About 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid (PubChem CID 166584127) has the molecular formula C13H5Cl2F3N2O4 and a molecular weight of 381.09 g/mol. Its IUPAC name is 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
PubChem CID166584127
Molecular FormulaC13H5Cl2F3N2O4
Molecular Weight381.09 g/mol
Exact Mass379.96
IUPAC Name3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H5Cl2F3N2O4/c14-6-1-2-8(19-11(6)12(21)22)10-7(15)3-5(13(16,17)18)4-9(10)20(23)24/h1-4H,(H,21,22)
InChIKeyGZBVCJIYVSOOBE-UHFFFAOYSA-N
XLogP4.68
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.09
LogP ≤ 54.68
H-Bond Donors ≤ 51
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

3-chloro-6-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 142574205
3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane
CID 142574449
(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30725770
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
3-fluoro-6-(2,4,6-trichlorophenyl)pyridine-2-carboxylic acid
CID 133090327
methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate
CID 19915812
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
3-chloro-6-(4-chloro-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 29033059
3-chloro-6-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 29080706
2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid
CID 70422028

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid (CID 166584127) is 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid is O=C(O)c1nc(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?
The InChIKey is GZBVCJIYVSOOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F3N2O4/c14-6-1-2-8(19-11(6)12(21)22)10-7(15)3-5(13(16,17)18)4-9(10)20(23)24/h1-4H,(H,21,22).
What are the key properties of 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?
3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 381.09 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166584127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).