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

C13H17ClN2 — CID 118055289

IUPAC5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCc1cc2c3c(c1Cl)C(C)CN3CCNC2
InChIInChI=1S/C13H17ClN2/c1-8-5-10-6-15-3-4-16-7-9(2)11(12(8)14)13(10)16/h5,9,15H,3-4,6-7H2,1-2H3
InChIKeyCEZWJUXXYRJAAD-UHFFFAOYSA-N
MW236.75 g/mol
LogP2.68
Rot. Bonds

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

5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 118055289) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID118055289
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCc1cc2c3c(c1Cl)C(C)CN3CCNC2
InChIInChI=1S/C13H17ClN2/c1-8-5-10-6-15-3-4-16-7-9(2)11(12(8)14)13(10)16/h5,9,15H,3-4,6-7H2,1-2H3
InChIKeyCEZWJUXXYRJAAD-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(4R,10aR)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indole
CID 29943048
5-Chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055338
(4R,10aS)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indole
CID 9899500
7-(2-Chloro-phenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720399
3-Methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055192
5-Chloro-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055202
5,6-Dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
CID 118055288
5-Chloro-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055308
(2R,3R)-2,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055318
(2S,3R)-2,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055320
(S)-7-Chloro-6-methyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indole
CID 10176869
2-(4-Chloro-2,3-dihydro-1H-indol-5-yl)-1-methyl-ethylamine
CID 13660287

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of 5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 118055289) is 5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for 5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for 5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is Cc1cc2c3c(c1Cl)C(C)CN3CCNC2.
What is the InChIKey of 5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is CEZWJUXXYRJAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-8-5-10-6-15-3-4-16-7-9(2)11(12(8)14)13(10)16/h5,9,15H,3-4,6-7H2,1-2H3.
What are the key properties of 5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
5-chloro-3,6-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 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,6-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 118055289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).