2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene

C13H9BrClNO3 — CID 64764344

IUPAC2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C13H9BrClNO3/c14-11-7-10(16(17)18)6-5-9(11)8-19-13-4-2-1-3-12(13)15/h1-7H,8H2
InChIKeyAERHQMCPMCPVNZ-UHFFFAOYSA-N
MW342.58 g/mol
LogP4.59
Rot. Bonds4

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

2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene (PubChem CID 64764344) has the molecular formula C13H9BrClNO3 and a molecular weight of 342.58 g/mol. Its IUPAC name is 2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
PubChem CID64764344
Molecular FormulaC13H9BrClNO3
Molecular Weight342.58 g/mol
Exact Mass340.95
IUPAC Name2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C13H9BrClNO3/c14-11-7-10(16(17)18)6-5-9(11)8-19-13-4-2-1-3-12(13)15/h1-7H,8H2
InChIKeyAERHQMCPMCPVNZ-UHFFFAOYSA-N
XLogP4.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
2-[2-[(2-bromo-4-nitrophenyl)methoxy]phenyl]ethanol
CID 107713238
1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348
2-bromo-4-chloro-1-[(2-nitrophenoxy)methyl]benzene
CID 125465496
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082
1-[(2-bromophenyl)methoxy]-3-chloro-2-nitrobenzene
CID 104835460
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene?
The IUPAC name of 2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene (CID 64764344) is 2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(COc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene?
The InChIKey is AERHQMCPMCPVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO3/c14-11-7-10(16(17)18)6-5-9(11)8-19-13-4-2-1-3-12(13)15/h1-7H,8H2.
What are the key properties of 2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene?
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene has a molecular weight of 342.58 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene is sourced from PubChem (CID 64764344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).