2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene

C13H9BrClNO3 — CID 114062733

IUPAC2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene
SMILESCc1cc(Br)ccc1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrClNO3/c1-8-7-9(14)5-6-12(8)19-13-10(15)3-2-4-11(13)16(17)18/h2-7H,1H3
InChIKeyIPDSZWPYIMAUNT-UHFFFAOYSA-N
MW342.58 g/mol
LogP5.11
Rot. Bonds3

About 2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene

2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene (PubChem CID 114062733) has the molecular formula C13H9BrClNO3 and a molecular weight of 342.58 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene
PubChem CID114062733
Molecular FormulaC13H9BrClNO3
Molecular Weight342.58 g/mol
Exact Mass340.95
IUPAC Name2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene
SMILESCc1cc(Br)ccc1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrClNO3/c1-8-7-9(14)5-6-12(8)19-13-10(15)3-2-4-11(13)16(17)18/h2-7H,1H3
InChIKeyIPDSZWPYIMAUNT-UHFFFAOYSA-N
XLogP5.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.58
LogP ≤ 55.11
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

[4-bromo-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717685
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
5-chloro-2-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717215
3-chloro-4-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717213
2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene
CID 87690151
[5-chloro-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717651
2-chloro-4-(2-chloro-6-nitrophenoxy)-6-methylpyrimidine
CID 107716661
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
2-(bromomethyl)-1-(4-bromo-2-methylphenoxy)-3-chlorobenzene
CID 107088464
2-chloro-3-(2-chloro-6-nitrophenoxy)-5,6-dimethylpyrazine
CID 107716558
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 107717355
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717189

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene (CID 114062733) is 2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene is Cc1cc(Br)ccc1Oc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene?
The InChIKey is IPDSZWPYIMAUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO3/c1-8-7-9(14)5-6-12(8)19-13-10(15)3-2-4-11(13)16(17)18/h2-7H,1H3.
What are the key properties of 2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene?
2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene has a molecular weight of 342.58 g/mol, XLogP of 5.11, 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-methylphenoxy)-1-chloro-3-nitrobenzene is sourced from PubChem (CID 114062733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).