1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene

C12H5Cl5N2O4 — CID 155677930

IUPAC1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H2Cl3NO2.C6H3Cl2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9;7-5-2-1-4(9(10)11)3-6(5)8/h1-2H;1-3H
InChIKeyWZGHKPXNOHWSML-UHFFFAOYSA-N
MW418.45 g/mol
LogP6.46
Rot. Bonds2

About 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene

1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene (PubChem CID 155677930) has the molecular formula C12H5Cl5N2O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene.

Molecular Properties

Compound Name1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
PubChem CID155677930
Molecular FormulaC12H5Cl5N2O4
Molecular Weight418.45 g/mol
Exact Mass415.87
IUPAC Name1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H2Cl3NO2.C6H3Cl2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9;7-5-2-1-4(9(10)11)3-6(5)8/h1-2H;1-3H
InChIKeyWZGHKPXNOHWSML-UHFFFAOYSA-N
XLogP6.46
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
CID 141059072
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
potassium 2-chloro-4-nitrophenol
CID 71150199
N,2-dichloro-4-nitroaniline
CID 57242965
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
(2,3-dichloro-5-nitrophenyl)boronic acid
CID 164643631
2-chloro-5-nitrobenzenesulfinate
CID 5228765
N-(2-chloro-4-nitrophenyl)methanimine
CID 142216814
CID 161054765
CID 161054765
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene?
The IUPAC name of 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene (CID 155677930) is 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene.
What is the SMILES notation for 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene?
The canonical SMILES for 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=[N+]([O-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene?
The InChIKey is WZGHKPXNOHWSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl3NO2.C6H3Cl2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9;7-5-2-1-4(9(10)11)3-6(5)8/h1-2H;1-3H.
What are the key properties of 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene?
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene has a molecular weight of 418.45 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene is sourced from PubChem (CID 155677930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).