1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene

C12H5Cl4NO2 — CID 134628529

IUPAC1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C12H5Cl4NO2/c13-9-3-6(17(18)19)1-2-7(9)8-4-11(15)12(16)5-10(8)14/h1-5H
InChIKeyPOEAUGUJAQMUAE-UHFFFAOYSA-N
MW336.99 g/mol
LogP5.88
Rot. Bonds2

About 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene

1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene (PubChem CID 134628529) has the molecular formula C12H5Cl4NO2 and a molecular weight of 336.99 g/mol. Its IUPAC name is 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
PubChem CID134628529
Molecular FormulaC12H5Cl4NO2
Molecular Weight336.99 g/mol
Exact Mass334.91
IUPAC Name1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C12H5Cl4NO2/c13-9-3-6(17(18)19)1-2-7(9)8-4-11(15)12(16)5-10(8)14/h1-5H
InChIKeyPOEAUGUJAQMUAE-UHFFFAOYSA-N
XLogP5.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.99
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
2,3-bis(2-chloro-4-nitrophenyl)benzene-1,4-dicarboxamide
CID 175916041
2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene
CID 21417787
potassium 2-chloro-4-nitrophenol
CID 71150199
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 71563503
2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
N,2-dichloro-4-nitroaniline
CID 57242965
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
CID 141059072
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile
CID 154210954
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene?
The IUPAC name of 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene (CID 134628529) is 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene.
What is the SMILES notation for 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene?
The canonical SMILES for 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene is O=[N+]([O-])c1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene?
The InChIKey is POEAUGUJAQMUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl4NO2/c13-9-3-6(17(18)19)1-2-7(9)8-4-11(15)12(16)5-10(8)14/h1-5H.
What are the key properties of 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene?
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene has a molecular weight of 336.99 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene is sourced from PubChem (CID 134628529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).