2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene

C18H9BrCl4N2O5 — CID 87690151

IUPAC2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1Cl.O=[N+]([O-])c1cccc(Cl)c1Oc1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H6BrCl2NO3.C6H3Cl2NO2/c13-7-4-8(14)6-9(5-7)19-12-10(15)2-1-3-11(12)16(17)18;7-4-2-1-3-5(6(4)8)9(10)11/h1-6H;1-3H
InChIKeyVRQAIYVZNGSBFU-UHFFFAOYSA-N
MW555.00 g/mol
LogP8.36
Rot. Bonds4

About 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene

2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene (PubChem CID 87690151) has the molecular formula C18H9BrCl4N2O5 and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene
PubChem CID87690151
Molecular FormulaC18H9BrCl4N2O5
Molecular Weight555.00 g/mol
Exact Mass551.84
IUPAC Name2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1Cl.O=[N+]([O-])c1cccc(Cl)c1Oc1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H6BrCl2NO3.C6H3Cl2NO2/c13-7-4-8(14)6-9(5-7)19-12-10(15)2-1-3-11(12)16(17)18;7-4-2-1-3-5(6(4)8)9(10)11/h1-6H;1-3H
InChIKeyVRQAIYVZNGSBFU-UHFFFAOYSA-N
XLogP8.36
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 58.36
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-methylphenoxy)-1-chloro-3-nitrobenzene
CID 114062733
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254
[4-bromo-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717685
5-chloro-2-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717215
3-chloro-4-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717213
(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate
CID 2797610
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
[4-chloro-2-(2-chloro-6-nitrophenoxy)phenyl]methanol
CID 107717309
[5-chloro-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717651
1,3,5-trichloro-2-(2-nitrophenoxy)benzene
CID 2306205
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
1-bromo-2-chloro-3-nitrobenzene
CID 22736053

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene?
The IUPAC name of 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene (CID 87690151) is 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene.
What is the SMILES notation for 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene?
The canonical SMILES for 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1Cl.O=[N+]([O-])c1cccc(Cl)c1Oc1cc(Cl)cc(Br)c1.
What is the InChIKey of 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene?
The InChIKey is VRQAIYVZNGSBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl2NO3.C6H3Cl2NO2/c13-7-4-8(14)6-9(5-7)19-12-10(15)2-1-3-11(12)16(17)18;7-4-2-1-3-5(6(4)8)9(10)11/h1-6H;1-3H.
What are the key properties of 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene?
2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene has a molecular weight of 555.00 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene is sourced from PubChem (CID 87690151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).