1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene

C13H8BrCl2NO3 — CID 28964890

IUPAC1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C13H8BrCl2NO3/c14-9-2-4-12(10(16)6-9)20-13-3-1-8(7-15)5-11(13)17(18)19/h1-6H,7H2
InChIKeyUCGYFAFODTVBAI-UHFFFAOYSA-N
MW377.02 g/mol
LogP5.54
Rot. Bonds4

About 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene

1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene (PubChem CID 28964890) has the molecular formula C13H8BrCl2NO3 and a molecular weight of 377.02 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
PubChem CID28964890
Molecular FormulaC13H8BrCl2NO3
Molecular Weight377.02 g/mol
Exact Mass374.91
IUPAC Name1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C13H8BrCl2NO3/c14-9-2-4-12(10(16)6-9)20-13-3-1-8(7-15)5-11(13)17(18)19/h1-6H,7H2
InChIKeyUCGYFAFODTVBAI-UHFFFAOYSA-N
XLogP5.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.02
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine
CID 113387994
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 107500402
1-[4-(bromomethyl)-2-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500407
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
The IUPAC name of 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene (CID 28964890) is 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
The canonical SMILES for 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene is O=[N+]([O-])c1cc(CCl)ccc1Oc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
The InChIKey is UCGYFAFODTVBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NO3/c14-9-2-4-12(10(16)6-9)20-13-3-1-8(7-15)5-11(13)17(18)19/h1-6H,7H2.
What are the key properties of 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene?
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene has a molecular weight of 377.02 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene is sourced from PubChem (CID 28964890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).