3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

C16H18N2 — CID 2856438

IUPAC3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCc1nn(-c2ccccc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C16H18N2/c1-10-14-13(9-12-15(14)16(12,2)3)18(17-10)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3
InChIKeyRAKGIIJILSWJIO-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.48
Rot. Bonds1

About 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 2856438) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID2856438
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCc1nn(-c2ccccc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C16H18N2/c1-10-14-13(9-12-15(14)16(12,2)3)18(17-10)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3
InChIKeyRAKGIIJILSWJIO-UHFFFAOYSA-N
XLogP3.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 2856438) is 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is Cc1nn(-c2ccccc2)c2c1C1C(C2)C1(C)C.
What is the InChIKey of 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is RAKGIIJILSWJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-10-14-13(9-12-15(14)16(12,2)3)18(17-10)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3.
What are the key properties of 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 238.33 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 2856438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).