2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene

C13H9BrClNO3 — CID 29032684

IUPAC2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C13H9BrClNO3/c1-8-2-4-12(10(14)6-8)19-13-5-3-9(16(17)18)7-11(13)15/h2-7H,1H3
InChIKeyJJXVYUDADGCQLE-UHFFFAOYSA-N
MW342.58 g/mol
LogP5.11
Rot. Bonds3

About 2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene

2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene (PubChem CID 29032684) has the molecular formula C13H9BrClNO3 and a molecular weight of 342.58 g/mol. Its IUPAC name is 2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
PubChem CID29032684
Molecular FormulaC13H9BrClNO3
Molecular Weight342.58 g/mol
Exact Mass340.95
IUPAC Name2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C13H9BrClNO3/c1-8-2-4-12(10(14)6-8)19-13-5-3-9(16(17)18)7-11(13)15/h2-7H,1H3
InChIKeyJJXVYUDADGCQLE-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

2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-[2-(2-bromo-4-methylphenoxy)-5-nitrophenyl]ethanone
CID 62871942
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
2-(2-chloro-5-methylphenoxy)-5-nitrobenzenesulfonamide
CID 4851626
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
CID 1491144
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
2-chloro-4-(2-chloro-4-nitrophenoxy)-5-methylpyridine
CID 83268344
2-(4-bromo-2-chlorophenoxy)-5-nitroaniline
CID 62508136

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene?
The IUPAC name of 2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene (CID 29032684) is 2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene?
The canonical SMILES for 2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene is Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1.
What is the InChIKey of 2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene?
The InChIKey is JJXVYUDADGCQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO3/c1-8-2-4-12(10(14)6-8)19-13-5-3-9(16(17)18)7-11(13)15/h2-7H,1H3.
What are the key properties of 2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene?
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene 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-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene is sourced from PubChem (CID 29032684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).