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

C14H11BrClNO3 — CID 114381869

IUPAC4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1COc1ccc(CCl)cc1
InChIInChI=1S/C14H11BrClNO3/c15-12-4-3-11(14(7-12)17(18)19)9-20-13-5-1-10(8-16)2-6-13/h1-7H,8-9H2
InChIKeyIHWQLNYKQBWLIY-UHFFFAOYSA-N
MW356.60 g/mol
LogP4.68
Rot. Bonds5

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

4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene (PubChem CID 114381869) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
PubChem CID114381869
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1COc1ccc(CCl)cc1
InChIInChI=1S/C14H11BrClNO3/c15-12-4-3-11(14(7-12)17(18)19)9-20-13-5-1-10(8-16)2-6-13/h1-7H,8-9H2
InChIKeyIHWQLNYKQBWLIY-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-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381870
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
CID 114381636
[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 62100063
4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
CID 114382709
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole
CID 114382712
2-[(4-bromo-2-nitrophenyl)methoxy]-5-chlorobenzaldehyde
CID 114381646
4-[(4-bromo-2-nitrophenyl)methoxy]-3-chlorobenzaldehyde
CID 114381649
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene (CID 114381869) is 4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene is O=[N+]([O-])c1cc(Br)ccc1COc1ccc(CCl)cc1.
What is the InChIKey of 4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene?
The InChIKey is IHWQLNYKQBWLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c15-12-4-3-11(14(7-12)17(18)19)9-20-13-5-1-10(8-16)2-6-13/h1-7H,8-9H2.
What are the key properties of 4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene?
4-bromo-1-[[4-(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-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene is sourced from PubChem (CID 114381869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).