3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile

C12H4Cl3N3O3 — CID 102749640

IUPAC3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H4Cl3N3O3/c13-7-4-8(14)12(17-11(7)15)21-10-2-1-6(5-16)3-9(10)18(19)20/h1-4H
InChIKeyLGORFBPDITWGEO-UHFFFAOYSA-N
MW344.54 g/mol
LogP4.61
Rot. Bonds3

About 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile

3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile (PubChem CID 102749640) has the molecular formula C12H4Cl3N3O3 and a molecular weight of 344.54 g/mol. Its IUPAC name is 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
PubChem CID102749640
Molecular FormulaC12H4Cl3N3O3
Molecular Weight344.54 g/mol
Exact Mass342.93
IUPAC Name3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H4Cl3N3O3/c13-7-4-8(14)12(17-11(7)15)21-10-2-1-6(5-16)3-9(10)18(19)20/h1-4H
InChIKeyLGORFBPDITWGEO-UHFFFAOYSA-N
XLogP4.61
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 79081523
3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749502
4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 63736434
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile
CID 80872949
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
3-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
2,3,5-trichloro-6-(5-methyl-2-nitrophenoxy)pyridine
CID 102749610
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
CID 80631592

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile (CID 102749640) is 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile is N#Cc1ccc(Oc2nc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
The InChIKey is LGORFBPDITWGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl3N3O3/c13-7-4-8(14)12(17-11(7)15)21-10-2-1-6(5-16)3-9(10)18(19)20/h1-4H.
What are the key properties of 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile?
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile has a molecular weight of 344.54 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 102749640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).