4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene

C14H11BrClNO3 — CID 114381870

IUPAC4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1COc1cccc(CCl)c1
InChIInChI=1S/C14H11BrClNO3/c15-12-5-4-11(14(7-12)17(18)19)9-20-13-3-1-2-10(6-13)8-16/h1-7H,8-9H2
InChIKeySBYAARLVRJVSBI-UHFFFAOYSA-N
MW356.60 g/mol
LogP4.68
Rot. Bonds5

About 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene

4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene (PubChem CID 114381870) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
PubChem CID114381870
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1COc1cccc(CCl)c1
InChIInChI=1S/C14H11BrClNO3/c15-12-5-4-11(14(7-12)17(18)19)9-20-13-3-1-2-10(6-13)8-16/h1-7H,8-9H2
InChIKeySBYAARLVRJVSBI-UHFFFAOYSA-N
XLogP4.68
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 54.68
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

4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381869
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
CID 114381636
4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
CID 114382709
1-bromo-2-[[3-(chloromethyl)phenoxy]methyl]benzene
CID 28543153
1-bromo-3-[2-[3-(chloromethyl)phenoxy]ethoxy]benzene
CID 55224568
1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
CID 43509493
4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
1-bromo-3-[3-(chloromethyl)phenoxy]-5-nitrobenzene
CID 103588938
2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443687
2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
CID 64764185
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene (CID 114381870) is 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene is O=[N+]([O-])c1cc(Br)ccc1COc1cccc(CCl)c1.
What is the InChIKey of 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene?
The InChIKey is SBYAARLVRJVSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c15-12-5-4-11(14(7-12)17(18)19)9-20-13-3-1-2-10(6-13)8-16/h1-7H,8-9H2.
What are the key properties of 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene?
4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene has a molecular weight of 356.60 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene is sourced from PubChem (CID 114381870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).