12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C15H8N4O — CID 122179405

IUPAC12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccoc3)cc12
InChIInChI=1S/C15H8N4O/c16-5-11-4-12-13-3-10(9-1-2-20-8-9)6-18-15(13)19-14(12)7-17-11/h1-4,6-8H,(H,18,19)
InChIKeyKZSZKBQXNVVBFG-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.24
Rot. Bonds1

About 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 122179405) has the molecular formula C15H8N4O and a molecular weight of 260.26 g/mol. Its IUPAC name is 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID122179405
Molecular FormulaC15H8N4O
Molecular Weight260.26 g/mol
Exact Mass260.07
IUPAC Name12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccoc3)cc12
InChIInChI=1S/C15H8N4O/c16-5-11-4-12-13-3-10(9-1-2-20-8-9)6-18-15(13)19-14(12)7-17-11/h1-4,6-8H,(H,18,19)
InChIKeyKZSZKBQXNVVBFG-UHFFFAOYSA-N
XLogP3.24
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 122179405) is 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccoc3)cc12.
What is the InChIKey of 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is KZSZKBQXNVVBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O/c16-5-11-4-12-13-3-10(9-1-2-20-8-9)6-18-15(13)19-14(12)7-17-11/h1-4,6-8H,(H,18,19).
What are the key properties of 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 260.26 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 122179405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).