1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene

C13H8Br2ClNO3 — CID 64719307

IUPAC1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(COc2ccc(Br)cc2Br)ccc1Cl
InChIInChI=1S/C13H8Br2ClNO3/c14-9-2-4-13(10(15)6-9)20-7-8-1-3-11(16)12(5-8)17(18)19/h1-6H,7H2
InChIKeyRATREWOGPZLXDA-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.35
Rot. Bonds4

About 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene

1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene (PubChem CID 64719307) has the molecular formula C13H8Br2ClNO3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
PubChem CID64719307
Molecular FormulaC13H8Br2ClNO3
Molecular Weight421.47 g/mol
Exact Mass418.86
IUPAC Name1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(COc2ccc(Br)cc2Br)ccc1Cl
InChIInChI=1S/C13H8Br2ClNO3/c14-9-2-4-13(10(15)6-9)20-7-8-1-3-11(16)12(5-8)17(18)19/h1-6H,7H2
InChIKeyRATREWOGPZLXDA-UHFFFAOYSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
CID 43350426
4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
CID 65429777
4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557964
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-[(4-chloro-3-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 43350369
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene?
The IUPAC name of 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene (CID 64719307) is 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene is O=[N+]([O-])c1cc(COc2ccc(Br)cc2Br)ccc1Cl.
What is the InChIKey of 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene?
The InChIKey is RATREWOGPZLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClNO3/c14-9-2-4-13(10(15)6-9)20-7-8-1-3-11(16)12(5-8)17(18)19/h1-6H,7H2.
What are the key properties of 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene?
1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene has a molecular weight of 421.47 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene is sourced from PubChem (CID 64719307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).