6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine

C13H7ClF3N3O2 — CID 126806753

IUPAC6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc(Cl)nc2C(F)(F)F)nc1
InChIInChI=1S/C13H7ClF3N3O2/c14-11-6-2-8(12(19-11)13(15,16)17)1-3-9-4-5-10(7-18-9)20(21)22/h1-7H
InChIKeyBMMFZMFPMRXNDF-UHFFFAOYSA-N
MW329.67 g/mol
LogP4.23
Rot. Bonds3

About 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine

6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine (PubChem CID 126806753) has the molecular formula C13H7ClF3N3O2 and a molecular weight of 329.67 g/mol. Its IUPAC name is 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine
PubChem CID126806753
Molecular FormulaC13H7ClF3N3O2
Molecular Weight329.67 g/mol
Exact Mass329.02
IUPAC Name6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ccc(C=Cc2ccc(Cl)nc2C(F)(F)F)nc1
InChIInChI=1S/C13H7ClF3N3O2/c14-11-6-2-8(12(19-11)13(15,16)17)1-3-9-4-5-10(7-18-9)20(21)22/h1-7H
InChIKeyBMMFZMFPMRXNDF-UHFFFAOYSA-N
XLogP4.23
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-7-nitro-1,5-naphthyridine
CID 163817652
4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenol
CID 137308663
2-chloro-5-nitropyridine;nitrous acid
CID 118129772
5-nitro-2-(2-pyridin-3-ylethenyl)pyridine
CID 91941399
2-chloro-5-nitropyridine;6-chloropyridin-3-amine
CID 87669080
N-methyl-3-(5-nitro-2-pyridinyl)prop-2-en-1-amine
CID 169473566
4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole
CID 84586211
methyl 3-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]furan-2-carboxylate
CID 75494890
5-nitro-2-(trifluoromethyl)pyridine-3-thiol
CID 130923500
5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 103596134
N-methyl-4-[2-(5-nitro-2-pyridinyl)ethenyl]benzamide
CID 127265495
methane;5-nitropyridin-2-amine
CID 174857781

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine (CID 126806753) is 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine is O=[N+]([O-])c1ccc(C=Cc2ccc(Cl)nc2C(F)(F)F)nc1.
What is the InChIKey of 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine?
The InChIKey is BMMFZMFPMRXNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O2/c14-11-6-2-8(12(19-11)13(15,16)17)1-3-9-4-5-10(7-18-9)20(21)22/h1-7H.
What are the key properties of 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine?
6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine has a molecular weight of 329.67 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(5-nitro-2-pyridinyl)ethenyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 126806753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).