azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride

C7H8Cl3N — CID 174727138

IUPACazane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride
SMILESCl.ClC1(Cl)c2cccc1c2.N
InChIInChI=1S/C7H4Cl2.ClH.H3N/c8-7(9)5-2-1-3-6(7)4-5;;/h1-4H;1H;1H3
InChIKeyDMORJDLJNDWMAA-UHFFFAOYSA-N
MW212.51 g/mol
LogP3.26
Rot. Bonds

About azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride

azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride (PubChem CID 174727138) has the molecular formula C7H8Cl3N and a molecular weight of 212.51 g/mol. Its IUPAC name is azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride.

Molecular Properties

Compound Nameazane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride
PubChem CID174727138
Molecular FormulaC7H8Cl3N
Molecular Weight212.51 g/mol
Exact Mass210.97
IUPAC Nameazane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride
SMILESCl.ClC1(Cl)c2cccc1c2.N
InChIInChI=1S/C7H4Cl2.ClH.H3N/c8-7(9)5-2-1-3-6(7)4-5;;/h1-4H;1H;1H3
InChIKeyDMORJDLJNDWMAA-UHFFFAOYSA-N
XLogP3.26
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride?
The IUPAC name of azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride (CID 174727138) is azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride.
What is the SMILES notation for azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride?
The canonical SMILES for azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride is Cl.ClC1(Cl)c2cccc1c2.N.
What is the InChIKey of azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride?
The InChIKey is DMORJDLJNDWMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2.ClH.H3N/c8-7(9)5-2-1-3-6(7)4-5;;/h1-4H;1H;1H3.
What are the key properties of azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride?
azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride has a molecular weight of 212.51 g/mol, XLogP of 3.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;7,7-dichlorobicyclo[3.1.1]hepta-1(6),2,4-triene;hydrochloride is sourced from PubChem (CID 174727138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).