2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene

C12H6BrCl2NO3 — CID 1491144

IUPAC2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C12H6BrCl2NO3/c13-9-5-7(16(17)18)1-4-12(9)19-8-2-3-10(14)11(15)6-8/h1-6H
InChIKeyKZHCZSXXKVIURA-UHFFFAOYSA-N
MW362.99 g/mol
LogP5.46
Rot. Bonds3

About 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene

2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene (PubChem CID 1491144) has the molecular formula C12H6BrCl2NO3 and a molecular weight of 362.99 g/mol. Its IUPAC name is 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
PubChem CID1491144
Molecular FormulaC12H6BrCl2NO3
Molecular Weight362.99 g/mol
Exact Mass360.89
IUPAC Name2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C12H6BrCl2NO3/c13-9-5-7(16(17)18)1-4-12(9)19-8-2-3-10(14)11(15)6-8/h1-6H
InChIKeyKZHCZSXXKVIURA-UHFFFAOYSA-N
XLogP5.46
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.99
LogP ≤ 55.46
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'}

Analyze 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene 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

2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
3-(3,4-dichlorophenoxy)-5-nitroaniline
CID 80874924
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
5-(2-chloro-5-nitrophenoxy)-2-nitroaniline
CID 106752058

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene?
The IUPAC name of 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene (CID 1491144) is 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene?
The InChIKey is KZHCZSXXKVIURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl2NO3/c13-9-5-7(16(17)18)1-4-12(9)19-8-2-3-10(14)11(15)6-8/h1-6H.
What are the key properties of 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene?
2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene has a molecular weight of 362.99 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene is sourced from PubChem (CID 1491144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).