2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine

C26H23BrN4O6 — CID 161213807

IUPAC2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine
SMILESCC(Br)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.CCc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H11BrN2O3.C13H12N2O3/c1-9(14)10-2-5-12(6-3-10)19-13-7-4-11(8-15-13)16(17)18;1-2-10-3-6-12(7-4-10)18-13-8-5-11(9-14-13)15(16)17/h2-9H,1H3;3-9H,2H2,1H3
InChIKeyUWOZBHLZOTYUJV-UHFFFAOYSA-N
MW567.40 g/mol
LogP7.58
Rot. Bonds8

About 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine

2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine (PubChem CID 161213807) has the molecular formula C26H23BrN4O6 and a molecular weight of 567.40 g/mol. Its IUPAC name is 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine.

Molecular Properties

Compound Name2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine
PubChem CID161213807
Molecular FormulaC26H23BrN4O6
Molecular Weight567.40 g/mol
Exact Mass566.08
IUPAC Name2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine
SMILESCC(Br)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.CCc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H11BrN2O3.C13H12N2O3/c1-9(14)10-2-5-12(6-3-10)19-13-7-4-11(8-15-13)16(17)18;1-2-10-3-6-12(7-4-10)18-13-8-5-11(9-14-13)15(16)17/h2-9H,1H3;3-9H,2H2,1H3
InChIKeyUWOZBHLZOTYUJV-UHFFFAOYSA-N
XLogP7.58
TPSA130.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.40
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
N-methyl-4-[(5-nitro-2-pyridinyl)oxy]aniline
CID 61027206
2-ethyl-5-(4-nitrophenoxy)pyrazine
CID 166924609
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
2-[4-[(3-methoxyphenyl)methoxy]phenoxy]-5-nitropyridine
CID 67576981
2-[1-(4-methoxyphenyl)ethoxy]-5-nitropyridine
CID 175518370
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine
CID 132567219
tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol
CID 160637789
6-(4-ethylphenoxy)pyridine-3-carbaldehyde
CID 80631614
5-nitro-2-pentan-2-yloxypyridine
CID 143371031
N-[[6-(4-ethylphenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62295710
2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid
CID 158050315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine?
The IUPAC name of 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine (CID 161213807) is 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine.
What is the SMILES notation for 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine?
The canonical SMILES for 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine is CC(Br)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.CCc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine?
The InChIKey is UWOZBHLZOTYUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3.C13H12N2O3/c1-9(14)10-2-5-12(6-3-10)19-13-7-4-11(8-15-13)16(17)18;1-2-10-3-6-12(7-4-10)18-13-8-5-11(9-14-13)15(16)17/h2-9H,1H3;3-9H,2H2,1H3.
What are the key properties of 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine?
2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine has a molecular weight of 567.40 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine is sourced from PubChem (CID 161213807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).