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

C14H11BrClNO3 — CID 63463836

IUPAC2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
SMILESCc1cc(Cl)cc(C)c1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrClNO3/c1-8-5-11(16)6-9(2)14(8)20-13-4-3-10(15)7-12(13)17(18)19/h3-7H,1-2H3
InChIKeyCXUFEBBBWRWSDE-UHFFFAOYSA-N
MW356.60 g/mol
LogP5.42
Rot. Bonds3

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

2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene (PubChem CID 63463836) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
PubChem CID63463836
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
SMILESCc1cc(Cl)cc(C)c1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrClNO3/c1-8-5-11(16)6-9(2)14(8)20-13-4-3-10(15)7-12(13)17(18)19/h3-7H,1-2H3
InChIKeyCXUFEBBBWRWSDE-UHFFFAOYSA-N
XLogP5.42
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.42
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-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene
CID 114062733
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
CID 114847142
3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole
CID 65429782
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
CID 79842280
1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
CID 114857500
4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline
CID 65342585
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
4-bromo-2-(5-chloro-2-nitrophenoxy)-1-methylbenzene
CID 107284554

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene (CID 63463836) is 2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene is Cc1cc(Cl)cc(C)c1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene?
The InChIKey is CXUFEBBBWRWSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c1-8-5-11(16)6-9(2)14(8)20-13-4-3-10(15)7-12(13)17(18)19/h3-7H,1-2H3.
What are the key properties of 2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene?
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene has a molecular weight of 356.60 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene is sourced from PubChem (CID 63463836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).