5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene

C13H11ClN2 — CID 14126159

IUPAC5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
SMILESClc1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C13H11ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,4,7-8H,3,5-6H2
InChIKeyPJMKITDIWYPIHU-UHFFFAOYSA-N
MW230.70 g/mol
LogP3.29
Rot. Bonds

About 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene

5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene (PubChem CID 14126159) has the molecular formula C13H11ClN2 and a molecular weight of 230.70 g/mol. Its IUPAC name is 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene.

Molecular Properties

Compound Name5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
PubChem CID14126159
Molecular FormulaC13H11ClN2
Molecular Weight230.70 g/mol
Exact Mass230.06
IUPAC Name5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
SMILESClc1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C13H11ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,4,7-8H,3,5-6H2
InChIKeyPJMKITDIWYPIHU-UHFFFAOYSA-N
XLogP3.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene?
The IUPAC name of 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene (CID 14126159) is 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene.
What is the SMILES notation for 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene?
The canonical SMILES for 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene is Clc1cc2c(nn1)-c1ccccc1CCC2.
What is the InChIKey of 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene?
The InChIKey is PJMKITDIWYPIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,4,7-8H,3,5-6H2.
What are the key properties of 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene?
5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene has a molecular weight of 230.70 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene is sourced from PubChem (CID 14126159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).