2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene

C14H10Br2ClNO3 — CID 79557676

IUPAC2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1COc1ccc(Br)cc1CBr
InChIInChI=1S/C14H10Br2ClNO3/c15-7-9-5-11(16)1-4-14(9)21-8-10-6-12(17)2-3-13(10)18(19)20/h1-6H,7-8H2
InChIKeyUADADFHMCPZCFC-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.48
Rot. Bonds5

About 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene

2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene (PubChem CID 79557676) has the molecular formula C14H10Br2ClNO3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene.

Molecular Properties

Compound Name2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene
PubChem CID79557676
Molecular FormulaC14H10Br2ClNO3
Molecular Weight435.50 g/mol
Exact Mass432.87
IUPAC Name2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1COc1ccc(Br)cc1CBr
InChIInChI=1S/C14H10Br2ClNO3/c15-7-9-5-11(16)1-4-14(9)21-8-10-6-12(17)2-3-13(10)18(19)20/h1-6H,7-8H2
InChIKeyUADADFHMCPZCFC-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-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 79555347
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808
2-[(4-bromo-2-nitrophenyl)methoxy]-5-chlorobenzaldehyde
CID 114381646
4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene
CID 79556511
[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine
CID 60877744
2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
CID 52617947
2-(bromomethyl)-4-chloro-1-[(2,5-dichlorophenyl)methoxy]benzene
CID 65316926
(1S)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 79555825
(1R)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanol
CID 79557153
4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
CID 112788058
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-chloro-2-fluorobenzene
CID 89437045
[2-[(5-bromo-2-fluorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472893

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene?
The IUPAC name of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene (CID 79557676) is 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene.
What is the SMILES notation for 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene?
The canonical SMILES for 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene is O=[N+]([O-])c1ccc(Cl)cc1COc1ccc(Br)cc1CBr.
What is the InChIKey of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene?
The InChIKey is UADADFHMCPZCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClNO3/c15-7-9-5-11(16)1-4-14(9)21-8-10-6-12(17)2-3-13(10)18(19)20/h1-6H,7-8H2.
What are the key properties of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene?
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene 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 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene is sourced from PubChem (CID 79557676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).