13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene

C15H15ClN2 — CID 70866585

IUPAC13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene
SMILESCCc1cc2c(nn1)-c1ccc(Cl)cc1CCC2
InChIInChI=1S/C15H15ClN2/c1-2-13-9-11-5-3-4-10-8-12(16)6-7-14(10)15(11)18-17-13/h6-9H,2-5H2,1H3
InChIKeyRXCBMEDZPZQNHO-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.85
Rot. Bonds1

About 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene

13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene (PubChem CID 70866585) has the molecular formula C15H15ClN2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene
PubChem CID70866585
Molecular FormulaC15H15ClN2
Molecular Weight258.75 g/mol
Exact Mass258.09
IUPAC Name13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene
SMILESCCc1cc2c(nn1)-c1ccc(Cl)cc1CCC2
InChIInChI=1S/C15H15ClN2/c1-2-13-9-11-5-3-4-10-8-12(16)6-7-14(10)15(11)18-17-13/h6-9H,2-5H2,1H3
InChIKeyRXCBMEDZPZQNHO-UHFFFAOYSA-N
XLogP3.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene?
The IUPAC name of 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene (CID 70866585) is 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene is CCc1cc2c(nn1)-c1ccc(Cl)cc1CCC2.
What is the InChIKey of 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene?
The InChIKey is RXCBMEDZPZQNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2/c1-2-13-9-11-5-3-4-10-8-12(16)6-7-14(10)15(11)18-17-13/h6-9H,2-5H2,1H3.
What are the key properties of 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene?
13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene has a molecular weight of 258.75 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5-ethyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene is sourced from PubChem (CID 70866585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).