2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene

C12H6Br2ClNO3 — CID 5161397

IUPAC2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Br)cc2Br)c(Cl)c1
InChIInChI=1S/C12H6Br2ClNO3/c13-7-1-3-11(9(14)5-7)19-12-4-2-8(16(17)18)6-10(12)15/h1-6H
InChIKeyCCOAJNIEJMEYBI-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.57
Rot. Bonds3

About 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene

2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene (PubChem CID 5161397) has the molecular formula C12H6Br2ClNO3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
PubChem CID5161397
Molecular FormulaC12H6Br2ClNO3
Molecular Weight407.45 g/mol
Exact Mass404.84
IUPAC Name2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Br)cc2Br)c(Cl)c1
InChIInChI=1S/C12H6Br2ClNO3/c13-7-1-3-11(9(14)5-7)19-12-4-2-8(16(17)18)6-10(12)15/h1-6H
InChIKeyCCOAJNIEJMEYBI-UHFFFAOYSA-N
XLogP5.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.57
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-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
2-(4-bromo-2-chlorophenoxy)-5-nitroaniline
CID 62508136
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
5-bromo-2-(2-chloro-4-nitrophenoxy)benzenecarboximidamide
CID 114893295
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
CID 1491144
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
4-chloro-2-(2-chloro-4-nitrophenoxy)aniline
CID 67390461
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045
2-bromo-6-(2-chloro-4-nitrophenoxy)pyridine
CID 63963412

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene (CID 5161397) is 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc(Br)cc2Br)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene?
The InChIKey is CCOAJNIEJMEYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2ClNO3/c13-7-1-3-11(9(14)5-7)19-12-4-2-8(16(17)18)6-10(12)15/h1-6H.
What are the key properties of 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene?
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene has a molecular weight of 407.45 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene is sourced from PubChem (CID 5161397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).