2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene

C14H10BrCl2NO3 — CID 79555347

IUPAC2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1COc1ccc(CCl)cc1Br
InChIInChI=1S/C14H10BrCl2NO3/c15-12-5-9(7-16)1-4-14(12)21-8-10-6-11(17)2-3-13(10)18(19)20/h1-6H,7-8H2
InChIKeyIGQQJGRFYMXEQG-UHFFFAOYSA-N
MW391.05 g/mol
LogP5.33
Rot. Bonds5

About 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene

2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene (PubChem CID 79555347) has the molecular formula C14H10BrCl2NO3 and a molecular weight of 391.05 g/mol. Its IUPAC name is 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
PubChem CID79555347
Molecular FormulaC14H10BrCl2NO3
Molecular Weight391.05 g/mol
Exact Mass388.92
IUPAC Name2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1COc1ccc(CCl)cc1Br
InChIInChI=1S/C14H10BrCl2NO3/c15-12-5-9(7-16)1-4-14(12)21-8-10-6-11(17)2-3-13(10)18(19)20/h1-6H,7-8H2
InChIKeyIGQQJGRFYMXEQG-UHFFFAOYSA-N
XLogP5.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.05
LogP ≤ 55.33
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-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene
CID 65316735
[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 63046517
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene
CID 79557676
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
1-chloro-3-(chloromethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 115956577
[4-[(5-chloro-2-nitrophenyl)methoxy]phenyl]methanol
CID 79214399
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
CID 114850357
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-(chloromethyl)benzene
CID 63534718
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
1-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2-chloro-3-fluorobenzene
CID 112652538

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene?
The IUPAC name of 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene (CID 79555347) is 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene?
The canonical SMILES for 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1ccc(Cl)cc1COc1ccc(CCl)cc1Br.
What is the InChIKey of 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene?
The InChIKey is IGQQJGRFYMXEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO3/c15-12-5-9(7-16)1-4-14(12)21-8-10-6-11(17)2-3-13(10)18(19)20/h1-6H,7-8H2.
What are the key properties of 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene?
2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene has a molecular weight of 391.05 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 79555347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).