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

C12H15ClN2 — CID 118055338

IUPAC5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC1CN2CCNCc3ccc(Cl)c1c32
InChIInChI=1S/C12H15ClN2/c1-8-7-15-5-4-14-6-9-2-3-10(13)11(8)12(9)15/h2-3,8,14H,4-7H2,1H3
InChIKeyPXYOIRBEMWJOGX-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.37
Rot. Bonds

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

5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 118055338) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID118055338
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC1CN2CCNCc3ccc(Cl)c1c32
InChIInChI=1S/C12H15ClN2/c1-8-7-15-5-4-14-6-9-2-3-10(13)11(8)12(9)15/h2-3,8,14H,4-7H2,1H3
InChIKeyPXYOIRBEMWJOGX-UHFFFAOYSA-N
XLogP2.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of 5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 118055338) is 5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for 5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for 5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is CC1CN2CCNCc3ccc(Cl)c1c32.
What is the InChIKey of 5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is PXYOIRBEMWJOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-8-7-15-5-4-14-6-9-2-3-10(13)11(8)12(9)15/h2-3,8,14H,4-7H2,1H3.
What are the key properties of 5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene has a molecular weight of 222.72 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 118055338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).