2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine

C8H8Cl2N+ — CID 101120032

IUPAC2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine
SMILES[H]N=C1C(CCl)=C[CH+]C=C1CCl
InChIInChI=1S/C8H8Cl2N/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3,11H,4-5H2/q+1
InChIKeyMLOFMCSAEFCNGK-UHFFFAOYSA-N
MW189.06 g/mol
LogP2.55
Rot. Bonds2

About 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine

2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine (PubChem CID 101120032) has the molecular formula C8H8Cl2N+ and a molecular weight of 189.06 g/mol. Its IUPAC name is 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound Name2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine
PubChem CID101120032
Molecular FormulaC8H8Cl2N+
Molecular Weight189.06 g/mol
Exact Mass188.00
IUPAC Name2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine
SMILES[H]N=C1C(CCl)=C[CH+]C=C1CCl
InChIInChI=1S/C8H8Cl2N/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3,11H,4-5H2/q+1
InChIKeyMLOFMCSAEFCNGK-UHFFFAOYSA-N
XLogP2.55
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Imino-6-chloro-2-methyl-2,5-cyclohexadiene
CID 129743469
2-(Chloromethyl)cyclohexa-2,4-dien-1-imine
CID 68905969
(Z)-1-chloro-4-(chloromethyl)hept-4-en-2-imine
CID 173869140
(6E)-2-(chloromethyl)-6-(chloromethylidene)cyclohexa-2,4-dien-1-imine
CID 10965259
[2,6-Bis(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide
CID 11769270
2-(Chloromethyl)cyclohexa-2,4-dien-1-imine
CID 101120031

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine?
The IUPAC name of 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine (CID 101120032) is 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine.
What is the SMILES notation for 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine?
The canonical SMILES for 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine is [H]N=C1C(CCl)=C[CH+]C=C1CCl.
What is the InChIKey of 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine?
The InChIKey is MLOFMCSAEFCNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3,11H,4-5H2/q+1.
What are the key properties of 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine?
2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine has a molecular weight of 189.06 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(chloromethyl)cyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 101120032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).