1,2,3,4,5-pentachloro-6-nitrobenzene

C6Cl5NO2 — CID 6720

IUPAC1,2,3,4,5-pentachloro-6-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChIKeyLKPLKUMXSAEKID-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.86
Rot. Bonds1

About 1,2,3,4,5-pentachloro-6-nitrobenzene

1,2,3,4,5-pentachloro-6-nitrobenzene (PubChem CID 6720) has the molecular formula C6Cl5NO2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-nitrobenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-nitrobenzene
PubChem CID6720
Molecular FormulaC6Cl5NO2
Molecular Weight295.34 g/mol
Exact Mass292.84
IUPAC Name1,2,3,4,5-pentachloro-6-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChIKeyLKPLKUMXSAEKID-UHFFFAOYSA-N
XLogP4.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-nitrobenzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-nitrobenzene (CID 6720) is 1,2,3,4,5-pentachloro-6-nitrobenzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-nitrobenzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-nitrobenzene is O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-nitrobenzene?
The InChIKey is LKPLKUMXSAEKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9.
What are the key properties of 1,2,3,4,5-pentachloro-6-nitrobenzene?
1,2,3,4,5-pentachloro-6-nitrobenzene has a molecular weight of 295.34 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-nitrobenzene is sourced from PubChem (CID 6720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).