cyclohexa-2,5-dien-1-ylideneazanium chloride

C6H8ClN — CID 175647522

IUPACcyclohexa-2,5-dien-1-ylideneazanium chloride
SMILES[Cl-].[NH2+]=C1C=CCC=C1
InChIInChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h2-5,7H,1H2;1H
InChIKeyWSYSSSDUGVKCKD-UHFFFAOYSA-N
MW129.59 g/mol
LogP-3.29
Rot. Bonds

About cyclohexa-2,5-dien-1-ylideneazanium chloride

cyclohexa-2,5-dien-1-ylideneazanium chloride (PubChem CID 175647522) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is cyclohexa-2,5-dien-1-ylideneazanium chloride.

Molecular Properties

Compound Namecyclohexa-2,5-dien-1-ylideneazanium chloride
PubChem CID175647522
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Namecyclohexa-2,5-dien-1-ylideneazanium chloride
SMILES[Cl-].[NH2+]=C1C=CCC=C1
InChIInChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h2-5,7H,1H2;1H
InChIKeyWSYSSSDUGVKCKD-UHFFFAOYSA-N
XLogP-3.29
TPSA25.59 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-dien-1-ylideneazanium chloride?
The IUPAC name of cyclohexa-2,5-dien-1-ylideneazanium chloride (CID 175647522) is cyclohexa-2,5-dien-1-ylideneazanium chloride.
What is the SMILES notation for cyclohexa-2,5-dien-1-ylideneazanium chloride?
The canonical SMILES for cyclohexa-2,5-dien-1-ylideneazanium chloride is [Cl-].[NH2+]=C1C=CCC=C1.
What is the InChIKey of cyclohexa-2,5-dien-1-ylideneazanium chloride?
The InChIKey is WSYSSSDUGVKCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h2-5,7H,1H2;1H.
What are the key properties of cyclohexa-2,5-dien-1-ylideneazanium chloride?
cyclohexa-2,5-dien-1-ylideneazanium chloride has a molecular weight of 129.59 g/mol, XLogP of -3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-dien-1-ylideneazanium chloride is sourced from PubChem (CID 175647522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).