3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine

C16H8BrCl2N3O4 — CID 2801118

IUPAC3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine
SMILESO=[N+]([O-])c1cc(Br)c(Oc2cncc(Cl)c2)cc1Oc1cncc(Cl)c1
InChIInChI=1S/C16H8BrCl2N3O4/c17-13-3-14(22(23)24)16(26-12-2-10(19)6-21-8-12)4-15(13)25-11-1-9(18)5-20-7-11/h1-8H
InChIKeyWBBASBDLZZYUTN-UHFFFAOYSA-N
MW457.07 g/mol
LogP6.04
Rot. Bonds5

About 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine

3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine (PubChem CID 2801118) has the molecular formula C16H8BrCl2N3O4 and a molecular weight of 457.07 g/mol. Its IUPAC name is 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine.

Molecular Properties

Compound Name3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine
PubChem CID2801118
Molecular FormulaC16H8BrCl2N3O4
Molecular Weight457.07 g/mol
Exact Mass454.91
IUPAC Name3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine
SMILESO=[N+]([O-])c1cc(Br)c(Oc2cncc(Cl)c2)cc1Oc1cncc(Cl)c1
InChIInChI=1S/C16H8BrCl2N3O4/c17-13-3-14(22(23)24)16(26-12-2-10(19)6-21-8-12)4-15(13)25-11-1-9(18)5-20-7-11/h1-8H
InChIKeyWBBASBDLZZYUTN-UHFFFAOYSA-N
XLogP6.04
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.07
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781472
N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine
CID 24789896
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
3-chloro-5-(2-methoxy-4-nitrophenoxy)pyridine;ethane
CID 143108320
1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethanone
CID 64600412
3,5-bis[(5-chloro-3-pyridinyl)oxy]pyridine
CID 102468102
3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline
CID 80877347
[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]methanamine
CID 82797816
1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
CID 83234613
5-(4-chloro-2-nitrophenoxy)-N-ethylpyridin-3-amine
CID 104536170
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine?
The IUPAC name of 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine (CID 2801118) is 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine.
What is the SMILES notation for 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine?
The canonical SMILES for 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine is O=[N+]([O-])c1cc(Br)c(Oc2cncc(Cl)c2)cc1Oc1cncc(Cl)c1.
What is the InChIKey of 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine?
The InChIKey is WBBASBDLZZYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrCl2N3O4/c17-13-3-14(22(23)24)16(26-12-2-10(19)6-21-8-12)4-15(13)25-11-1-9(18)5-20-7-11/h1-8H.
What are the key properties of 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine?
3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine has a molecular weight of 457.07 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine is sourced from PubChem (CID 2801118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).