1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene

C13H9BrClNO3 — CID 25235957

IUPAC1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H9BrClNO3/c14-12-6-5-11(16(17)18)7-13(12)19-8-9-1-3-10(15)4-2-9/h1-7H,8H2
InChIKeyXLVDKQFHNQPOIK-UHFFFAOYSA-N
MW342.58 g/mol
LogP4.59
Rot. Bonds4

About 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene

1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene (PubChem CID 25235957) has the molecular formula C13H9BrClNO3 and a molecular weight of 342.58 g/mol. Its IUPAC name is 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
PubChem CID25235957
Molecular FormulaC13H9BrClNO3
Molecular Weight342.58 g/mol
Exact Mass340.95
IUPAC Name1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H9BrClNO3/c14-12-6-5-11(16(17)18)7-13(12)19-8-9-1-3-10(15)4-2-9/h1-7H,8H2
InChIKeyXLVDKQFHNQPOIK-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-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
2-[(4-chlorophenyl)methoxy]-4-nitroaniline
CID 15181471
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126184947
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
CID 102975217
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17057015
3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103009549

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene?
The IUPAC name of 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene (CID 25235957) is 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene is O=[N+]([O-])c1ccc(Br)c(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene?
The InChIKey is XLVDKQFHNQPOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO3/c14-12-6-5-11(16(17)18)7-13(12)19-8-9-1-3-10(15)4-2-9/h1-7H,8H2.
What are the key properties of 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene?
1-bromo-2-[(4-chlorophenyl)methoxy]-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 1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene is sourced from PubChem (CID 25235957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).