1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene

C12H5Cl4NO2 — CID 134621032

IUPAC1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cccc(Cl)c1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H5Cl4NO2/c13-6-4-8(15)11(9(16)5-6)12-7(14)2-1-3-10(12)17(18)19/h1-5H
InChIKeyAGDQTROCTCTTAA-UHFFFAOYSA-N
MW336.99 g/mol
LogP5.88
Rot. Bonds2

About 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene

1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene (PubChem CID 134621032) has the molecular formula C12H5Cl4NO2 and a molecular weight of 336.99 g/mol. Its IUPAC name is 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
PubChem CID134621032
Molecular FormulaC12H5Cl4NO2
Molecular Weight336.99 g/mol
Exact Mass334.91
IUPAC Name1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cccc(Cl)c1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H5Cl4NO2/c13-6-4-8(15)11(9(16)5-6)12-7(14)2-1-3-10(12)17(18)19/h1-5H
InChIKeyAGDQTROCTCTTAA-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-[2-(2-chloro-6-nitrophenyl)phenyl]naphthalene
CID 171044125
1,3,5-trichloro-2-(2-nitrophenoxy)benzene
CID 2306205
2-(2-chloro-6-nitrophenyl)-5-iodo-1,3,4-thiadiazole
CID 63660058
1-chloro-2-nitrobenzene;methanol
CID 157371441
4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine
CID 79557797
2,5-bis(2,6-dichlorophenyl)-3-nitropyridine
CID 133087508
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
CID 139898701
2-chloro-6-nitrobenzoic acid
CID 170923318
4-chloro-7-nitroisoindole-1,3-dione
CID 86197598

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene?
The IUPAC name of 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene (CID 134621032) is 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene.
What is the SMILES notation for 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene?
The canonical SMILES for 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene is O=[N+]([O-])c1cccc(Cl)c1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene?
The InChIKey is AGDQTROCTCTTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl4NO2/c13-6-4-8(15)11(9(16)5-6)12-7(14)2-1-3-10(12)17(18)19/h1-5H.
What are the key properties of 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene?
1,3,5-trichloro-2-(2-chloro-6-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 1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene is sourced from PubChem (CID 134621032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).