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

C14H11BrClNO3 — CID 43141653

IUPAC4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C14H11BrClNO3/c15-8-11-3-6-14(13(7-11)17(18)19)20-9-10-1-4-12(16)5-2-10/h1-7H,8-9H2
InChIKeyPPCIUDLSXHTFSL-UHFFFAOYSA-N
MW356.60 g/mol
LogP4.72
Rot. Bonds5

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

4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene (PubChem CID 43141653) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
PubChem CID43141653
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C14H11BrClNO3/c15-8-11-3-6-14(13(7-11)17(18)19)20-9-10-1-4-12(16)5-2-10/h1-7H,8-9H2
InChIKeyPPCIUDLSXHTFSL-UHFFFAOYSA-N
XLogP4.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 54.72
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-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
CID 43141649
2-[4-[(4-chloro-2-nitrophenoxy)methyl]phenyl]acetonitrile
CID 19050150
1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
CID 43659005
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
CID 110311922
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 63535168
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
CID 114850357
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene (CID 43141653) is 4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene is O=[N+]([O-])c1cc(CBr)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene?
The InChIKey is PPCIUDLSXHTFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c15-8-11-3-6-14(13(7-11)17(18)19)20-9-10-1-4-12(16)5-2-10/h1-7H,8-9H2.
What are the key properties of 4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene?
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene has a molecular weight of 356.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene is sourced from PubChem (CID 43141653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).