1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene

C12H6BrClN2O5 — CID 9311080

IUPAC1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Br)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6BrClN2O5/c13-7-1-3-11(9(14)5-7)21-12-4-2-8(15(17)18)6-10(12)16(19)20/h1-6H
InChIKeyKNFYBUHNJRPDDA-UHFFFAOYSA-N
MW373.55 g/mol
LogP4.71
Rot. Bonds4

About 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene

1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene (PubChem CID 9311080) has the molecular formula C12H6BrClN2O5 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
PubChem CID9311080
Molecular FormulaC12H6BrClN2O5
Molecular Weight373.55 g/mol
Exact Mass371.91
IUPAC Name1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Br)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6BrClN2O5/c13-7-1-3-11(9(14)5-7)21-12-4-2-8(15(17)18)6-10(12)16(19)20/h1-6H
InChIKeyKNFYBUHNJRPDDA-UHFFFAOYSA-N
XLogP4.71
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-bromo-2-chlorophenoxy)-5-nitroaniline
CID 62508136
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
CID 107499723
5-(4-bromo-2-chlorophenoxy)-2-nitroaniline
CID 106751991
5-bromo-2-(2-chloro-4-nitrophenoxy)benzenecarboximidamide
CID 114893295
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene?
The IUPAC name of 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene (CID 9311080) is 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene.
What is the SMILES notation for 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene?
The canonical SMILES for 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc(Br)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene?
The InChIKey is KNFYBUHNJRPDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN2O5/c13-7-1-3-11(9(14)5-7)21-12-4-2-8(15(17)18)6-10(12)16(19)20/h1-6H.
What are the key properties of 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene?
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene has a molecular weight of 373.55 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene is sourced from PubChem (CID 9311080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).