2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene

C13H7BrCl3NO3 — CID 63565722

IUPAC2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2cc(Br)ccc2CCl)c(Cl)c1
InChIInChI=1S/C13H7BrCl3NO3/c14-8-2-1-7(6-15)12(3-8)21-13-10(16)4-9(18(19)20)5-11(13)17/h1-5H,6H2
InChIKeyJYZXLSVZSUGWIN-UHFFFAOYSA-N
MW411.47 g/mol
LogP6.20
Rot. Bonds4

About 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene

2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene (PubChem CID 63565722) has the molecular formula C13H7BrCl3NO3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene.

Molecular Properties

Compound Name2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
PubChem CID63565722
Molecular FormulaC13H7BrCl3NO3
Molecular Weight411.47 g/mol
Exact Mass408.87
IUPAC Name2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2cc(Br)ccc2CCl)c(Cl)c1
InChIInChI=1S/C13H7BrCl3NO3/c14-8-2-1-7(6-15)12(3-8)21-13-10(16)4-9(18(19)20)5-11(13)17/h1-5H,6H2
InChIKeyJYZXLSVZSUGWIN-UHFFFAOYSA-N
XLogP6.20
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 56.20
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

1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene
CID 114847088
1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 103010930
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045
2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088258
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 105406068
[4-bromo-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717685
[2-(2,6-dichloro-4-nitrophenoxy)phenyl]methanamine
CID 62099310
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene?
The IUPAC name of 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene (CID 63565722) is 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene.
What is the SMILES notation for 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene?
The canonical SMILES for 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Oc2cc(Br)ccc2CCl)c(Cl)c1.
What is the InChIKey of 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene?
The InChIKey is JYZXLSVZSUGWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl3NO3/c14-8-2-1-7(6-15)12(3-8)21-13-10(16)4-9(18(19)20)5-11(13)17/h1-5H,6H2.
What are the key properties of 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene?
2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene has a molecular weight of 411.47 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene is sourced from PubChem (CID 63565722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).