3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C16H16N2 — CID 90195113

IUPAC3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1nnc(-c2ccccc2)c2c1C1CCC2C1
InChIInChI=1S/C16H16N2/c1-10-14-12-7-8-13(9-12)15(14)16(18-17-10)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3
InChIKeyYOEKCVOAEZWZDW-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.82
Rot. Bonds1

About 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 90195113) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID90195113
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1nnc(-c2ccccc2)c2c1C1CCC2C1
InChIInChI=1S/C16H16N2/c1-10-14-12-7-8-13(9-12)15(14)16(18-17-10)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3
InChIKeyYOEKCVOAEZWZDW-UHFFFAOYSA-N
XLogP3.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 90195113) is 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Cc1nnc(-c2ccccc2)c2c1C1CCC2C1.
What is the InChIKey of 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is YOEKCVOAEZWZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-10-14-12-7-8-13(9-12)15(14)16(18-17-10)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3.
What are the key properties of 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 236.32 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 90195113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).