5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

C13H17ClN2 — CID 118055202

IUPAC5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC1(C)CN2CCNCc3ccc(Cl)c1c32
InChIInChI=1S/C13H17ClN2/c1-13(2)8-16-6-5-15-7-9-3-4-10(14)11(13)12(9)16/h3-4,15H,5-8H2,1-2H3
InChIKeyHZQVOKXAHUWYNB-UHFFFAOYSA-N
MW236.75 g/mol
LogP2.54
Rot. Bonds

About 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 118055202) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID118055202
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC1(C)CN2CCNCc3ccc(Cl)c1c32
InChIInChI=1S/C13H17ClN2/c1-13(2)8-16-6-5-15-7-9-3-4-10(14)11(13)12(9)16/h3-4,15H,5-8H2,1-2H3
InChIKeyHZQVOKXAHUWYNB-UHFFFAOYSA-N
XLogP2.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 118055202) is 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is CC1(C)CN2CCNCc3ccc(Cl)c1c32.
What is the InChIKey of 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is HZQVOKXAHUWYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-13(2)8-16-6-5-15-7-9-3-4-10(14)11(13)12(9)16/h3-4,15H,5-8H2,1-2H3.
What are the key properties of 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene has a molecular weight of 236.75 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 118055202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).