2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene

C13H9Br2NO3 — CID 107087113

IUPAC2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(Br)c2)c(CBr)c1
InChIInChI=1S/C13H9Br2NO3/c14-8-9-6-11(16(17)18)4-5-13(9)19-12-3-1-2-10(15)7-12/h1-7H,8H2
InChIKeyPDYUZZVSSSFJSA-UHFFFAOYSA-N
MW387.03 g/mol
LogP5.04
Rot. Bonds4

About 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene

2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene (PubChem CID 107087113) has the molecular formula C13H9Br2NO3 and a molecular weight of 387.03 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene
PubChem CID107087113
Molecular FormulaC13H9Br2NO3
Molecular Weight387.03 g/mol
Exact Mass384.89
IUPAC Name2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(Br)c2)c(CBr)c1
InChIInChI=1S/C13H9Br2NO3/c14-8-9-6-11(16(17)18)4-5-13(9)19-12-3-1-2-10(15)7-12/h1-7H,8H2
InChIKeyPDYUZZVSSSFJSA-UHFFFAOYSA-N
XLogP5.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.03
LogP ≤ 55.04
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-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
2-(chloromethyl)-1-(3-iodophenoxy)-4-nitrobenzene
CID 43327392
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid
CID 134869534
[5-bromo-2-(4-nitrophenoxy)phenyl]methanol
CID 103600418
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
3-(3-bromophenoxy)-2-nitrobenzonitrile
CID 113444903
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene
CID 107088797
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
3-(5-nitro-2-phenoxyphenyl)propan-1-amine
CID 170867550

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene?
The IUPAC name of 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene (CID 107087113) is 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene?
The canonical SMILES for 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2cccc(Br)c2)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene?
The InChIKey is PDYUZZVSSSFJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO3/c14-8-9-6-11(16(17)18)4-5-13(9)19-12-3-1-2-10(15)7-12/h1-7H,8H2.
What are the key properties of 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene?
2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene has a molecular weight of 387.03 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene is sourced from PubChem (CID 107087113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).