3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine

C13H9ClF2N2O3 — CID 90205884

IUPAC3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1OCCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C13H9ClF2N2O3/c14-12-8(9(15)3-4-10(12)16)5-7-21-11-2-1-6-17-13(11)18(19)20/h1-4,6H,5,7H2
InChIKeyOIDITMFIQNPENR-UHFFFAOYSA-N
MW314.68 g/mol
LogP3.54
Rot. Bonds5

About 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine

3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine (PubChem CID 90205884) has the molecular formula C13H9ClF2N2O3 and a molecular weight of 314.68 g/mol. Its IUPAC name is 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine.

Molecular Properties

Compound Name3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine
PubChem CID90205884
Molecular FormulaC13H9ClF2N2O3
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1OCCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C13H9ClF2N2O3/c14-12-8(9(15)3-4-10(12)16)5-7-21-11-2-1-6-17-13(11)18(19)20/h1-4,6H,5,7H2
InChIKeyOIDITMFIQNPENR-UHFFFAOYSA-N
XLogP3.54
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine?
The IUPAC name of 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine (CID 90205884) is 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine.
What is the SMILES notation for 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine?
The canonical SMILES for 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine is O=[N+]([O-])c1ncccc1OCCc1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine?
The InChIKey is OIDITMFIQNPENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O3/c14-12-8(9(15)3-4-10(12)16)5-7-21-11-2-1-6-17-13(11)18(19)20/h1-4,6H,5,7H2.
What are the key properties of 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine?
3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine has a molecular weight of 314.68 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine is sourced from PubChem (CID 90205884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).