2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine

C13H9BrClFN2O3 — CID 103483413

IUPAC2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine
SMILESCc1cc(CCl)cnc1Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrClFN2O3/c1-7-2-8(5-15)6-17-13(7)21-12-4-10(16)9(14)3-11(12)18(19)20/h2-4,6H,5H2,1H3
InChIKeyISSLLTVMDHKLME-UHFFFAOYSA-N
MW375.58 g/mol
LogP4.73
Rot. Bonds4

About 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine

2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine (PubChem CID 103483413) has the molecular formula C13H9BrClFN2O3 and a molecular weight of 375.58 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine
PubChem CID103483413
Molecular FormulaC13H9BrClFN2O3
Molecular Weight375.58 g/mol
Exact Mass373.95
IUPAC Name2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine
SMILESCc1cc(CCl)cnc1Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrClFN2O3/c1-7-2-8(5-15)6-17-13(7)21-12-4-10(16)9(14)3-11(12)18(19)20/h2-4,6H,5H2,1H3
InChIKeyISSLLTVMDHKLME-UHFFFAOYSA-N
XLogP4.73
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine
CID 80631960
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
CID 80631592
2-(4-bromo-5-fluoro-2-nitrophenoxy)-3-chloro-5,6-dimethylpyrazine
CID 103483229
5-(bromomethyl)-2-(4-chloro-2-nitrophenoxy)-3-methylpyridine
CID 107086305
[6-(4-fluoro-2-nitrophenoxy)-5-methyl-3-pyridinyl]methanamine
CID 80633985
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-chloro-5-(chloromethyl)-1,3-thiazole
CID 103483415
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
5-(chloromethyl)-3-methyl-2-(3-nitrophenoxy)pyridine
CID 80627929
5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 103483958
4-(4-bromo-5-fluoro-2-nitrophenoxy)-6-chloro-5-methoxypyrimidine
CID 103483204
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
5-(chloromethyl)-2-(5-chloro-2-methylphenoxy)-3-methylpyridine
CID 80628036

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine (CID 103483413) is 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine is Cc1cc(CCl)cnc1Oc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine?
The InChIKey is ISSLLTVMDHKLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O3/c1-7-2-8(5-15)6-17-13(7)21-12-4-10(16)9(14)3-11(12)18(19)20/h2-4,6H,5H2,1H3.
What are the key properties of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine?
2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine has a molecular weight of 375.58 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine is sourced from PubChem (CID 103483413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).