2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene

C14H10BrCl2NO3 — CID 107724167

IUPAC2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene
SMILESCc1cc(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc(C)c1Br
InChIInChI=1S/C14H10BrCl2NO3/c1-7-3-9(4-8(2)14(7)15)21-13-6-11(17)10(16)5-12(13)18(19)20/h3-6H,1-2H3
InChIKeyCWHRQMCNTKWHAB-UHFFFAOYSA-N
MW391.05 g/mol
LogP6.07
Rot. Bonds3

About 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene

2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene (PubChem CID 107724167) has the molecular formula C14H10BrCl2NO3 and a molecular weight of 391.05 g/mol. Its IUPAC name is 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene
PubChem CID107724167
Molecular FormulaC14H10BrCl2NO3
Molecular Weight391.05 g/mol
Exact Mass388.92
IUPAC Name2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene
SMILESCc1cc(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc(C)c1Br
InChIInChI=1S/C14H10BrCl2NO3/c1-7-3-9(4-8(2)14(7)15)21-13-6-11(17)10(16)5-12(13)18(19)20/h3-6H,1-2H3
InChIKeyCWHRQMCNTKWHAB-UHFFFAOYSA-N
XLogP6.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.05
LogP ≤ 56.07
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

2-bromo-5-(5-chloro-2-methyl-4-nitrophenoxy)-1,3-dimethylbenzene
CID 107724224
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
CID 83234613
2-chloro-4-(4,5-dichloro-2-nitrophenoxy)-5-methylpyrimidine
CID 107499651
1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 107500402
2-chloro-3-(4,5-dichloro-2-nitrophenoxy)-6-methylpyridine
CID 12569053
2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
CID 107722583
2,4-dichloro-6-(4,5-dichloro-2-nitrophenoxy)-1,3,5-triazine
CID 107499610
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)-4-methoxypyrimidine
CID 107501354
1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
CID 103591304
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
CID 107499723

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene (CID 107724167) is 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene is Cc1cc(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene?
The InChIKey is CWHRQMCNTKWHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO3/c1-7-3-9(4-8(2)14(7)15)21-13-6-11(17)10(16)5-12(13)18(19)20/h3-6H,1-2H3.
What are the key properties of 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene?
2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene has a molecular weight of 391.05 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylbenzene is sourced from PubChem (CID 107724167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).