4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene

C14H11Br2NO3 — CID 43141649

IUPAC4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1OCc1ccccc1Br
InChIInChI=1S/C14H11Br2NO3/c15-8-10-5-6-14(13(7-10)17(18)19)20-9-11-3-1-2-4-12(11)16/h1-7H,8-9H2
InChIKeyOKXYUHMIATZSTQ-UHFFFAOYSA-N
MW401.05 g/mol
LogP4.83
Rot. Bonds5

About 4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene

4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene (PubChem CID 43141649) has the molecular formula C14H11Br2NO3 and a molecular weight of 401.05 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
PubChem CID43141649
Molecular FormulaC14H11Br2NO3
Molecular Weight401.05 g/mol
Exact Mass398.91
IUPAC Name4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1OCc1ccccc1Br
InChIInChI=1S/C14H11Br2NO3/c15-8-10-5-6-14(13(7-10)17(18)19)20-9-11-3-1-2-4-12(11)16/h1-7H,8-9H2
InChIKeyOKXYUHMIATZSTQ-UHFFFAOYSA-N
XLogP4.83
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.05
LogP ≤ 54.83
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-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760
1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
CID 43659005
2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 63535168
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-ethoxybenzene
CID 43324658
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349917
2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene (CID 43141649) is 4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene is O=[N+]([O-])c1cc(CBr)ccc1OCc1ccccc1Br.
What is the InChIKey of 4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene?
The InChIKey is OKXYUHMIATZSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3/c15-8-10-5-6-14(13(7-10)17(18)19)20-9-11-3-1-2-4-12(11)16/h1-7H,8-9H2.
What are the key properties of 4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene?
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene has a molecular weight of 401.05 g/mol, XLogP of 4.83, 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-bromophenyl)methoxy]-2-nitrobenzene is sourced from PubChem (CID 43141649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).