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

C13H8Br2ClNO3 — CID 107087421

IUPAC1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C13H8Br2ClNO3/c14-7-8-1-3-13(11(5-8)17(18)19)20-12-4-2-9(15)6-10(12)16/h1-6H,7H2
InChIKeyZQDLQIJUPIURAI-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.70
Rot. Bonds4

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

1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene (PubChem CID 107087421) has the molecular formula C13H8Br2ClNO3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
PubChem CID107087421
Molecular FormulaC13H8Br2ClNO3
Molecular Weight421.47 g/mol
Exact Mass418.86
IUPAC Name1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C13H8Br2ClNO3/c14-7-8-1-3-13(11(5-8)17(18)19)20-12-4-2-9(15)6-10(12)16/h1-6H,7H2
InChIKeyZQDLQIJUPIURAI-UHFFFAOYSA-N
XLogP5.70
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 ≤ 55.70
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-(chloromethyl)-2-nitrobenzene
CID 28964890
1-[4-(bromomethyl)-2-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500407
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500355
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene?
The IUPAC name of 1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene (CID 107087421) is 1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene?
The canonical SMILES for 1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene is O=[N+]([O-])c1cc(CBr)ccc1Oc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene?
The InChIKey is ZQDLQIJUPIURAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClNO3/c14-7-8-1-3-13(11(5-8)17(18)19)20-12-4-2-9(15)6-10(12)16/h1-6H,7H2.
What are the key properties of 1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene?
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene has a molecular weight of 421.47 g/mol, XLogP of 5.70, 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-(bromomethyl)-2-nitrobenzene is sourced from PubChem (CID 107087421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).