1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene

C14H10BrCl2NO3 — CID 43516353

IUPAC1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(COc2c(Cl)cc(Cl)cc2CBr)cc1
InChIInChI=1S/C14H10BrCl2NO3/c15-7-10-5-11(16)6-13(17)14(10)21-8-9-1-3-12(4-2-9)18(19)20/h1-6H,7-8H2
InChIKeyFSTFDQNBNBUZFM-UHFFFAOYSA-N
MW391.05 g/mol
LogP5.38
Rot. Bonds5

About 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene

1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene (PubChem CID 43516353) has the molecular formula C14H10BrCl2NO3 and a molecular weight of 391.05 g/mol. Its IUPAC name is 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene
PubChem CID43516353
Molecular FormulaC14H10BrCl2NO3
Molecular Weight391.05 g/mol
Exact Mass388.92
IUPAC Name1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(COc2c(Cl)cc(Cl)cc2CBr)cc1
InChIInChI=1S/C14H10BrCl2NO3/c15-7-10-5-11(16)6-13(17)14(10)21-8-9-1-3-12(4-2-9)18(19)20/h1-6H,7-8H2
InChIKeyFSTFDQNBNBUZFM-UHFFFAOYSA-N
XLogP5.38
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.05
LogP ≤ 55.38
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'}

Analyze 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(bromomethyl)-3,5-dichloro-2-[(4-ethylphenyl)methoxy]benzene
CID 63535878
5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene
CID 43324538
3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
CID 91685887
dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
CID 126052607
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
1,5-dichloro-2-[[4-[(2,4-dichloro-6-prop-2-enylphenoxy)methyl]phenyl]methoxy]-3-prop-2-enylbenzene
CID 59551589
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
1-(bromomethyl)-3,5-dichloro-2-[(2,3-dichlorophenyl)methoxy]benzene
CID 107306917
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126116419
N-(3-chloro-2-methylphenyl)-1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126208858
1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208356
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene (CID 43516353) is 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1ccc(COc2c(Cl)cc(Cl)cc2CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene?
The InChIKey is FSTFDQNBNBUZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO3/c15-7-10-5-11(16)6-13(17)14(10)21-8-9-1-3-12(4-2-9)18(19)20/h1-6H,7-8H2.
What are the key properties of 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene?
1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene has a molecular weight of 391.05 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 43516353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).