3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile

C13H8N6O — CID 122180710

IUPAC3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile
SMILESN#CCCn1c2ccccc2c2nc3nonc3nc21
InChIInChI=1S/C13H8N6O/c14-6-3-7-19-9-5-2-1-4-8(9)10-13(19)16-12-11(15-10)17-20-18-12/h1-2,4-5H,3,7H2
InChIKeyUVBNNFCTKPRMBR-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.03
Rot. Bonds2

About 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile

3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile (PubChem CID 122180710) has the molecular formula C13H8N6O and a molecular weight of 264.25 g/mol. Its IUPAC name is 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile.

Molecular Properties

Compound Name3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile
PubChem CID122180710
Molecular FormulaC13H8N6O
Molecular Weight264.25 g/mol
Exact Mass264.08
IUPAC Name3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile
SMILESN#CCCn1c2ccccc2c2nc3nonc3nc21
InChIInChI=1S/C13H8N6O/c14-6-3-7-19-9-5-2-1-4-8(9)10-13(19)16-12-11(15-10)17-20-18-12/h1-2,4-5H,3,7H2
InChIKeyUVBNNFCTKPRMBR-UHFFFAOYSA-N
XLogP2.03
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile?
The IUPAC name of 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile (CID 122180710) is 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile.
What is the SMILES notation for 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile?
The canonical SMILES for 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile is N#CCCn1c2ccccc2c2nc3nonc3nc21.
What is the InChIKey of 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile?
The InChIKey is UVBNNFCTKPRMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O/c14-6-3-7-19-9-5-2-1-4-8(9)10-13(19)16-12-11(15-10)17-20-18-12/h1-2,4-5H,3,7H2.
What are the key properties of 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile?
3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile has a molecular weight of 264.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)propanenitrile is sourced from PubChem (CID 122180710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).