3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine

C13H10BrClN2O3 — CID 104799147

IUPAC3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine
SMILESO=[N+]([O-])c1ccc(CCl)cc1OCc1cncc(Br)c1
InChIInChI=1S/C13H10BrClN2O3/c14-11-3-10(6-16-7-11)8-20-13-4-9(5-15)1-2-12(13)17(18)19/h1-4,6-7H,5,8H2
InChIKeyYHNZOYMQRXJXFB-UHFFFAOYSA-N
MW357.59 g/mol
LogP4.07
Rot. Bonds5

About 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine

3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine (PubChem CID 104799147) has the molecular formula C13H10BrClN2O3 and a molecular weight of 357.59 g/mol. Its IUPAC name is 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine
PubChem CID104799147
Molecular FormulaC13H10BrClN2O3
Molecular Weight357.59 g/mol
Exact Mass355.96
IUPAC Name3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine
SMILESO=[N+]([O-])c1ccc(CCl)cc1OCc1cncc(Br)c1
InChIInChI=1S/C13H10BrClN2O3/c14-11-3-10(6-16-7-11)8-20-13-4-9(5-15)1-2-12(13)17(18)19/h1-4,6-7H,5,8H2
InChIKeyYHNZOYMQRXJXFB-UHFFFAOYSA-N
XLogP4.07
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.59
LogP ≤ 54.07
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

1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine
CID 104796258
3-bromo-5-[(2-nitrophenoxy)methyl]pyridine
CID 39528226
3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine
CID 102703224
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
3-bromo-5-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]pyridine
CID 104799161
3-bromo-5-[(2-chloro-6-nitrophenoxy)methyl]pyridine
CID 103764410
3-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]pyridine
CID 115741675
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919
3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 104799091
3-bromo-5-[(3-fluoro-4-nitrophenyl)methoxy]pyridine
CID 79022162
3-[(5-chloro-2-nitrophenoxy)methyl]pyridine
CID 78976903
3-bromo-5-[[3-chloro-2-(chloromethyl)phenoxy]methyl]pyridine
CID 104799200

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine?
The IUPAC name of 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine (CID 104799147) is 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine.
What is the SMILES notation for 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine?
The canonical SMILES for 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine is O=[N+]([O-])c1ccc(CCl)cc1OCc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine?
The InChIKey is YHNZOYMQRXJXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O3/c14-11-3-10(6-16-7-11)8-20-13-4-9(5-15)1-2-12(13)17(18)19/h1-4,6-7H,5,8H2.
What are the key properties of 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine?
3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine has a molecular weight of 357.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine is sourced from PubChem (CID 104799147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).