2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne

C15H11N — CID 135200215

IUPAC2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne
SMILESCN1c2ccccc2C#Cc2ccccc21
InChIInChI=1S/C15H11N/c1-16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16/h2-9H,1H3
InChIKeyCLHFTVIKLQVCRV-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.17
Rot. Bonds

About 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne

2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne (PubChem CID 135200215) has the molecular formula C15H11N and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne.

Molecular Properties

Compound Name2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne
PubChem CID135200215
Molecular FormulaC15H11N
Molecular Weight205.26 g/mol
Exact Mass205.09
IUPAC Name2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne
SMILESCN1c2ccccc2C#Cc2ccccc21
InChIInChI=1S/C15H11N/c1-16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16/h2-9H,1H3
InChIKeyCLHFTVIKLQVCRV-UHFFFAOYSA-N
XLogP3.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne?
The IUPAC name of 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne (CID 135200215) is 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne.
What is the SMILES notation for 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne?
The canonical SMILES for 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne is CN1c2ccccc2C#Cc2ccccc21.
What is the InChIKey of 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne?
The InChIKey is CLHFTVIKLQVCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N/c1-16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16/h2-9H,1H3.
What are the key properties of 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne?
2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne has a molecular weight of 205.26 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne is sourced from PubChem (CID 135200215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).