2,3,4,5,6-pentachlorobenzonitrile

C7Cl5N — CID 30363

IUPAC2,3,4,5,6-pentachlorobenzonitrile
SMILESN#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7Cl5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
InChIKeyINICGXSKJYKEIV-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.83
Rot. Bonds

About 2,3,4,5,6-pentachlorobenzonitrile

2,3,4,5,6-pentachlorobenzonitrile (PubChem CID 30363) has the molecular formula C7Cl5N and a molecular weight of 275.35 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorobenzonitrile.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorobenzonitrile
PubChem CID30363
Molecular FormulaC7Cl5N
Molecular Weight275.35 g/mol
Exact Mass272.85
IUPAC Name2,3,4,5,6-pentachlorobenzonitrile
SMILESN#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7Cl5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
InChIKeyINICGXSKJYKEIV-UHFFFAOYSA-N
XLogP4.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorobenzonitrile?
The IUPAC name of 2,3,4,5,6-pentachlorobenzonitrile (CID 30363) is 2,3,4,5,6-pentachlorobenzonitrile.
What is the SMILES notation for 2,3,4,5,6-pentachlorobenzonitrile?
The canonical SMILES for 2,3,4,5,6-pentachlorobenzonitrile is N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorobenzonitrile?
The InChIKey is INICGXSKJYKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7Cl5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10.
What are the key properties of 2,3,4,5,6-pentachlorobenzonitrile?
2,3,4,5,6-pentachlorobenzonitrile has a molecular weight of 275.35 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorobenzonitrile is sourced from PubChem (CID 30363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).