3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile

C15H12N2 — CID 141073697

IUPAC3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile
SMILESN#CC1=CC2=C(NC1)c1ccccc1C=CC2
InChIInChI=1S/C15H12N2/c16-9-11-8-13-6-3-5-12-4-1-2-7-14(12)15(13)17-10-11/h1-5,7-8,17H,6,10H2
InChIKeyDECHVQSJIUCEFO-UHFFFAOYSA-N
MW220.28 g/mol
LogP2.87
Rot. Bonds

About 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile

3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile (PubChem CID 141073697) has the molecular formula C15H12N2 and a molecular weight of 220.28 g/mol. Its IUPAC name is 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile.

Molecular Properties

Compound Name3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile
PubChem CID141073697
Molecular FormulaC15H12N2
Molecular Weight220.28 g/mol
Exact Mass220.10
IUPAC Name3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile
SMILESN#CC1=CC2=C(NC1)c1ccccc1C=CC2
InChIInChI=1S/C15H12N2/c16-9-11-8-13-6-3-5-12-4-1-2-7-14(12)15(13)17-10-11/h1-5,7-8,17H,6,10H2
InChIKeyDECHVQSJIUCEFO-UHFFFAOYSA-N
XLogP2.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile?
The IUPAC name of 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile (CID 141073697) is 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile.
What is the SMILES notation for 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile?
The canonical SMILES for 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile is N#CC1=CC2=C(NC1)c1ccccc1C=CC2.
What is the InChIKey of 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile?
The InChIKey is DECHVQSJIUCEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2/c16-9-11-8-13-6-3-5-12-4-1-2-7-14(12)15(13)17-10-11/h1-5,7-8,17H,6,10H2.
What are the key properties of 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile?
3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile has a molecular weight of 220.28 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,9,11,13-hexaene-5-carbonitrile is sourced from PubChem (CID 141073697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).