1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene

C14H11Br2NO3 — CID 107088078

IUPAC1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene
SMILESCc1c(Oc2cc(Br)ccc2CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11Br2NO3/c1-9-12(17(18)19)3-2-4-13(9)20-14-7-11(16)6-5-10(14)8-15/h2-7H,8H2,1H3
InChIKeyOERIMNLFEGYZME-UHFFFAOYSA-N
MW401.05 g/mol
LogP5.35
Rot. Bonds4

About 1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene

1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene (PubChem CID 107088078) has the molecular formula C14H11Br2NO3 and a molecular weight of 401.05 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene
PubChem CID107088078
Molecular FormulaC14H11Br2NO3
Molecular Weight401.05 g/mol
Exact Mass398.91
IUPAC Name1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene
SMILESCc1c(Oc2cc(Br)ccc2CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11Br2NO3/c1-9-12(17(18)19)3-2-4-13(9)20-14-7-11(16)6-5-10(14)8-15/h2-7H,8H2,1H3
InChIKeyOERIMNLFEGYZME-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 ≤ 500401.05
LogP ≤ 55.35
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]-2,3-dimethylbenzene
CID 107086768
1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 107088360
1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500355
1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
CID 107088500
[4-bromo-2-(2-nitrophenoxy)phenyl]methanol
CID 54915296
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene
CID 107087837
[4-bromo-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717685
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene (CID 107088078) is 1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene is Cc1c(Oc2cc(Br)ccc2CBr)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene?
The InChIKey is OERIMNLFEGYZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3/c1-9-12(17(18)19)3-2-4-13(9)20-14-7-11(16)6-5-10(14)8-15/h2-7H,8H2,1H3.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene?
1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene has a molecular weight of 401.05 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-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene is sourced from PubChem (CID 107088078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).