2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene

C13H8BrCl2NO3 — CID 114847132

IUPAC2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
SMILESO=[N+]([O-])c1cc(Br)ccc1Oc1cc(Cl)ccc1CCl
InChIInChI=1S/C13H8BrCl2NO3/c14-9-2-4-12(11(5-9)17(18)19)20-13-6-10(16)3-1-8(13)7-15/h1-6H,7H2
InChIKeyVEWGTVSQAZMSJN-UHFFFAOYSA-N
MW377.02 g/mol
LogP5.54
Rot. Bonds4

About 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene

2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene (PubChem CID 114847132) has the molecular formula C13H8BrCl2NO3 and a molecular weight of 377.02 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
PubChem CID114847132
Molecular FormulaC13H8BrCl2NO3
Molecular Weight377.02 g/mol
Exact Mass374.91
IUPAC Name2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
SMILESO=[N+]([O-])c1cc(Br)ccc1Oc1cc(Cl)ccc1CCl
InChIInChI=1S/C13H8BrCl2NO3/c14-9-2-4-12(11(5-9)17(18)19)20-13-6-10(16)3-1-8(13)7-15/h1-6H,7H2
InChIKeyVEWGTVSQAZMSJN-UHFFFAOYSA-N
XLogP5.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.02
LogP ≤ 55.54
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-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
CID 114857500
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
CID 114417123
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene
CID 114847088
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
CID 82955573
5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
CID 114847142
1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 103010930

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene (CID 114847132) is 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene is O=[N+]([O-])c1cc(Br)ccc1Oc1cc(Cl)ccc1CCl.
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene?
The InChIKey is VEWGTVSQAZMSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NO3/c14-9-2-4-12(11(5-9)17(18)19)20-13-6-10(16)3-1-8(13)7-15/h1-6H,7H2.
What are the key properties of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene?
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene has a molecular weight of 377.02 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene is sourced from PubChem (CID 114847132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).