ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C13H18N4 — CID 159886415

IUPACethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCC.CC.c1cnc2c(c1)[nH]c1cncnc12
InChIInChI=1S/C9H6N4.2C2H6/c1-2-6-8(11-3-1)9-7(13-6)4-10-5-12-9;2*1-2/h1-5,13H;2*1-2H3
InChIKeyNUERDEKUYFSNCC-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.56
Rot. Bonds

About ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 159886415) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Nameethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID159886415
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Nameethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCC.CC.c1cnc2c(c1)[nH]c1cncnc12
InChIInChI=1S/C9H6N4.2C2H6/c1-2-6-8(11-3-1)9-7(13-6)4-10-5-12-9;2*1-2/h1-5,13H;2*1-2H3
InChIKeyNUERDEKUYFSNCC-UHFFFAOYSA-N
XLogP3.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Related Compounds

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12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
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Frequently Asked Questions

What is the IUPAC name of ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 159886415) is ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CC.CC.c1cnc2c(c1)[nH]c1cncnc12.
What is the InChIKey of ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is NUERDEKUYFSNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4.2C2H6/c1-2-6-8(11-3-1)9-7(13-6)4-10-5-12-9;2*1-2/h1-5,13H;2*1-2H3.
What are the key properties of ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 230.31 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 159886415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).