4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene

C14H10Br2ClNO3 — CID 63534879

IUPAC4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(CBr)cc2Cl)c(Br)c1
InChIInChI=1S/C14H10Br2ClNO3/c15-7-9-1-4-14(13(17)5-9)21-8-10-2-3-11(18(19)20)6-12(10)16/h1-6H,7-8H2
InChIKeyAHLIDIFGXUXQMF-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.48
Rot. Bonds5

About 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene

4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene (PubChem CID 63534879) has the molecular formula C14H10Br2ClNO3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
PubChem CID63534879
Molecular FormulaC14H10Br2ClNO3
Molecular Weight435.50 g/mol
Exact Mass432.87
IUPAC Name4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(CBr)cc2Cl)c(Br)c1
InChIInChI=1S/C14H10Br2ClNO3/c15-7-9-1-4-14(13(17)5-9)21-8-10-2-3-11(18(19)20)6-12(10)16/h1-6H,7-8H2
InChIKeyAHLIDIFGXUXQMF-UHFFFAOYSA-N
XLogP5.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.48
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-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349917
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
CID 43141649

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene?
The IUPAC name of 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene (CID 63534879) is 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene?
The canonical SMILES for 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene is O=[N+]([O-])c1ccc(COc2ccc(CBr)cc2Cl)c(Br)c1.
What is the InChIKey of 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene?
The InChIKey is AHLIDIFGXUXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClNO3/c15-7-9-1-4-14(13(17)5-9)21-8-10-2-3-11(18(19)20)6-12(10)16/h1-6H,7-8H2.
What are the key properties of 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene?
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene has a molecular weight of 435.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene is sourced from PubChem (CID 63534879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).