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

C12H6BrCl2NO3 — CID 170690064

IUPAC3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2Cl)c(Cl)c1Br
InChIInChI=1S/C12H6BrCl2NO3/c13-11-8(16(17)18)5-6-10(12(11)15)19-9-4-2-1-3-7(9)14/h1-6H
InChIKeyKAKGEHYTNFCQHS-UHFFFAOYSA-N
MW362.99 g/mol
LogP5.46
Rot. Bonds3

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

3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene (PubChem CID 170690064) has the molecular formula C12H6BrCl2NO3 and a molecular weight of 362.99 g/mol. Its IUPAC name is 3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene
PubChem CID170690064
Molecular FormulaC12H6BrCl2NO3
Molecular Weight362.99 g/mol
Exact Mass360.89
IUPAC Name3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2Cl)c(Cl)c1Br
InChIInChI=1S/C12H6BrCl2NO3/c13-11-8(16(17)18)5-6-10(12(11)15)19-9-4-2-1-3-7(9)14/h1-6H
InChIKeyKAKGEHYTNFCQHS-UHFFFAOYSA-N
XLogP5.46
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.99
LogP ≤ 55.46
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

3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene
CID 170690088
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
2-(4-bromo-2-nitrophenoxy)-6-chlorobenzaldehyde
CID 65431300
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene
CID 159310224
4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline
CID 157443998
3-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
(2-chlorophenyl) nitrate
CID 141071843
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
2-(2-chlorophenoxy)-5-nitrobenzenesulfonamide
CID 16757271

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene?
The IUPAC name of 3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene (CID 170690064) is 3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene.
What is the SMILES notation for 3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene?
The canonical SMILES for 3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccccc2Cl)c(Cl)c1Br.
What is the InChIKey of 3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene?
The InChIKey is KAKGEHYTNFCQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl2NO3/c13-11-8(16(17)18)5-6-10(12(11)15)19-9-4-2-1-3-7(9)14/h1-6H.
What are the key properties of 3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene?
3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene has a molecular weight of 362.99 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene is sourced from PubChem (CID 170690064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).