1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene

C13H7Br2Cl2NO3 — CID 114847088

IUPAC1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)c(Oc2cc(Cl)ccc2CCl)c(Br)c1
InChIInChI=1S/C13H7Br2Cl2NO3/c14-10-4-9(18(19)20)5-11(15)13(10)21-12-3-8(17)2-1-7(12)6-16/h1-5H,6H2
InChIKeyNYCJZOWASNEAQB-UHFFFAOYSA-N
MW455.92 g/mol
LogP6.30
Rot. Bonds4

About 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene

1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene (PubChem CID 114847088) has the molecular formula C13H7Br2Cl2NO3 and a molecular weight of 455.92 g/mol. Its IUPAC name is 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene
PubChem CID114847088
Molecular FormulaC13H7Br2Cl2NO3
Molecular Weight455.92 g/mol
Exact Mass452.82
IUPAC Name1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)c(Oc2cc(Cl)ccc2CCl)c(Br)c1
InChIInChI=1S/C13H7Br2Cl2NO3/c14-10-4-9(18(19)20)5-11(15)13(10)21-12-3-8(17)2-1-7(12)6-16/h1-5H,6H2
InChIKeyNYCJZOWASNEAQB-UHFFFAOYSA-N
XLogP6.30
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 ≤ 56.30
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
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1-bromo-2-[2-(bromomethyl)-5-chlorophenoxy]-4-nitrobenzene
CID 107089374
1-bromo-3-(chloromethyl)-2-methoxy-5-nitrobenzene
CID 171007712
1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 103010930
[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine
CID 81152432
5-chloro-2-[5-chloro-2-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 114846926
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 107088275
4-chloro-6-(2,6-dibromo-4-nitrophenoxy)pyrimidin-2-amine
CID 80740183
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 114847061
[2-(2,6-dibromo-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 62097810
[4-chloro-2-(2-chloro-6-nitrophenoxy)phenyl]methanol
CID 107717309

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene?
The IUPAC name of 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene (CID 114847088) is 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene.
What is the SMILES notation for 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene?
The canonical SMILES for 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene is O=[N+]([O-])c1cc(Br)c(Oc2cc(Cl)ccc2CCl)c(Br)c1.
What is the InChIKey of 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene?
The InChIKey is NYCJZOWASNEAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2Cl2NO3/c14-10-4-9(18(19)20)5-11(15)13(10)21-12-3-8(17)2-1-7(12)6-16/h1-5H,6H2.
What are the key properties of 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene?
1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene has a molecular weight of 455.92 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene is sourced from PubChem (CID 114847088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).