2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile

C13H9N5 — CID 19902182

IUPAC2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile
SMILESN#Cc1ncn2c1N1CCN=C1c1ccccc1-2
InChIInChI=1S/C13H9N5/c14-7-10-13-17-6-5-15-12(17)9-3-1-2-4-11(9)18(13)8-16-10/h1-4,8H,5-6H2
InChIKeyRRHSNOLLAPAGFD-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.32
Rot. Bonds

About 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile

2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile (PubChem CID 19902182) has the molecular formula C13H9N5 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile.

Molecular Properties

Compound Name2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile
PubChem CID19902182
Molecular FormulaC13H9N5
Molecular Weight235.25 g/mol
Exact Mass235.09
IUPAC Name2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile
SMILESN#Cc1ncn2c1N1CCN=C1c1ccccc1-2
InChIInChI=1S/C13H9N5/c14-7-10-13-17-6-5-15-12(17)9-3-1-2-4-11(9)18(13)8-16-10/h1-4,8H,5-6H2
InChIKeyRRHSNOLLAPAGFD-UHFFFAOYSA-N
XLogP1.32
TPSA57.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile?
The IUPAC name of 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile (CID 19902182) is 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile.
What is the SMILES notation for 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile?
The canonical SMILES for 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile is N#Cc1ncn2c1N1CCN=C1c1ccccc1-2.
What is the InChIKey of 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile?
The InChIKey is RRHSNOLLAPAGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5/c14-7-10-13-17-6-5-15-12(17)9-3-1-2-4-11(9)18(13)8-16-10/h1-4,8H,5-6H2.
What are the key properties of 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile?
2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile has a molecular weight of 235.25 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaene-5-carbonitrile is sourced from PubChem (CID 19902182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).