1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene

C13H8Br2ClNO3 — CID 103010930

IUPAC1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(Oc2cc(Br)ccc2CCl)c1
InChIInChI=1S/C13H8Br2ClNO3/c14-9-2-1-8(7-16)12(5-9)20-13-6-10(17(18)19)3-4-11(13)15/h1-6H,7H2
InChIKeyAYAFWPXTSNVRQP-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.65
Rot. Bonds4

About 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene

1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene (PubChem CID 103010930) has the molecular formula C13H8Br2ClNO3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
PubChem CID103010930
Molecular FormulaC13H8Br2ClNO3
Molecular Weight421.47 g/mol
Exact Mass418.86
IUPAC Name1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(Oc2cc(Br)ccc2CCl)c1
InChIInChI=1S/C13H8Br2ClNO3/c14-9-2-1-8(7-16)12(5-9)20-13-6-10(17(18)19)3-4-11(13)15/h1-6H,7H2
InChIKeyAYAFWPXTSNVRQP-UHFFFAOYSA-N
XLogP5.65
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.65
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

2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 63565722
1-bromo-2-[2-(bromomethyl)-5-chlorophenoxy]-4-nitrobenzene
CID 107089374
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103010874
[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
CID 61032055
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010587
1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
CID 114417123
1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene
CID 114847088
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
2-[2-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566430
[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]methanol
CID 103010830

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene?
The IUPAC name of 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene (CID 103010930) is 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene is O=[N+]([O-])c1ccc(Br)c(Oc2cc(Br)ccc2CCl)c1.
What is the InChIKey of 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene?
The InChIKey is AYAFWPXTSNVRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClNO3/c14-9-2-1-8(7-16)12(5-9)20-13-6-10(17(18)19)3-4-11(13)15/h1-6H,7H2.
What are the key properties of 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene?
1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene has a molecular weight of 421.47 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene is sourced from PubChem (CID 103010930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).