1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene

C13H7Br2Cl2NO3 — CID 107500355

IUPAC1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1cc(Br)ccc1CBr
InChIInChI=1S/C13H7Br2Cl2NO3/c14-6-7-1-2-8(15)3-12(7)21-13-5-10(17)9(16)4-11(13)18(19)20/h1-5H,6H2
InChIKeyKECMLOHIFVNZKE-UHFFFAOYSA-N
MW455.92 g/mol
LogP6.35
Rot. Bonds4

About 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene

1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene (PubChem CID 107500355) has the molecular formula C13H7Br2Cl2NO3 and a molecular weight of 455.92 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
PubChem CID107500355
Molecular FormulaC13H7Br2Cl2NO3
Molecular Weight455.92 g/mol
Exact Mass452.82
IUPAC Name1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1cc(Br)ccc1CBr
InChIInChI=1S/C13H7Br2Cl2NO3/c14-6-7-1-2-8(15)3-12(7)21-13-5-10(17)9(16)4-11(13)18(19)20/h1-5H,6H2
InChIKeyKECMLOHIFVNZKE-UHFFFAOYSA-N
XLogP6.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 56.35
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-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 107088360
1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
CID 107088500
1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 107088078
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
CID 107499723
1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500351
1-[4-(bromomethyl)-2-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500407
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
[4-bromo-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717685
[4-bromo-2-(2-nitrophenoxy)phenyl]methanol
CID 54915296

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene (CID 107500355) is 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1cc(Br)ccc1CBr.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene?
The InChIKey is KECMLOHIFVNZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2Cl2NO3/c14-6-7-1-2-8(15)3-12(7)21-13-5-10(17)9(16)4-11(13)18(19)20/h1-5H,6H2.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene?
1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene has a molecular weight of 455.92 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene is sourced from PubChem (CID 107500355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).