5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene

C14H10BrCl2NO3 — CID 114847142

IUPAC5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1CCl
InChIInChI=1S/C14H10BrCl2NO3/c1-8-4-10(15)6-12(18(19)20)14(8)21-13-3-2-11(17)5-9(13)7-16/h2-6H,7H2,1H3
InChIKeyUQJISBUYXMWJQZ-UHFFFAOYSA-N
MW391.05 g/mol
LogP5.85
Rot. Bonds4

About 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene

5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene (PubChem CID 114847142) has the molecular formula C14H10BrCl2NO3 and a molecular weight of 391.05 g/mol. Its IUPAC name is 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
PubChem CID114847142
Molecular FormulaC14H10BrCl2NO3
Molecular Weight391.05 g/mol
Exact Mass388.92
IUPAC Name5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1CCl
InChIInChI=1S/C14H10BrCl2NO3/c1-8-4-10(15)6-12(18(19)20)14(8)21-13-3-2-11(17)5-9(13)7-16/h2-6H,7H2,1H3
InChIKeyUQJISBUYXMWJQZ-UHFFFAOYSA-N
XLogP5.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.05
LogP ≤ 55.85
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

5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
CID 80738864
2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
CID 102702832
4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
CID 79842280
1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
CID 114857500
(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
CID 79842050
5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
CID 171007600
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 114847061
2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene
CID 114062733

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene (CID 114847142) is 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene is Cc1cc(Br)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1CCl.
What is the InChIKey of 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene?
The InChIKey is UQJISBUYXMWJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO3/c1-8-4-10(15)6-12(18(19)20)14(8)21-13-3-2-11(17)5-9(13)7-16/h2-6H,7H2,1H3.
What are the key properties of 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene?
5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene has a molecular weight of 391.05 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene is sourced from PubChem (CID 114847142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).