2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene

C14H11BrClNO3 — CID 107088797

IUPAC2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C14H11BrClNO3/c1-9-2-3-11(16)7-14(9)20-13-5-4-12(17(18)19)6-10(13)8-15/h2-7H,8H2,1H3
InChIKeyYWAGYGVJDUDFQX-UHFFFAOYSA-N
MW356.60 g/mol
LogP5.24
Rot. Bonds4

About 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene

2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene (PubChem CID 107088797) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene
PubChem CID107088797
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C14H11BrClNO3/c1-9-2-3-11(16)7-14(9)20-13-5-4-12(17(18)19)6-10(13)8-15/h2-7H,8H2,1H3
InChIKeyYWAGYGVJDUDFQX-UHFFFAOYSA-N
XLogP5.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.24
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-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
1-bromo-2-[2-(bromomethyl)-5-chlorophenoxy]-4-nitrobenzene
CID 107089374
2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 107088099
2-[2-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566430
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
2-(4-chloro-2-methylphenoxy)-5-nitroaniline
CID 62508306
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 114847061
1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
CID 106864563
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
5-chloro-2-(2-methyl-4-nitrophenoxy)benzaldehyde
CID 114844980
4-bromo-2-(5-chloro-2-nitrophenoxy)-1-methylbenzene
CID 107284554

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene?
The IUPAC name of 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene (CID 107088797) is 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene is Cc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene?
The InChIKey is YWAGYGVJDUDFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c1-9-2-3-11(16)7-14(9)20-13-5-4-12(17(18)19)6-10(13)8-15/h2-7H,8H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene?
2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene has a molecular weight of 356.60 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene is sourced from PubChem (CID 107088797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).