ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C11H16N4 — CID 145182664

IUPACethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCC.c1cnn2c3c(nc2c1)CCNC3
InChIInChI=1S/C9H10N4.C2H6/c1-2-9-12-7-3-5-10-6-8(7)13(9)11-4-1;1-2/h1-2,4,10H,3,5-6H2;1-2H3
InChIKeyBXGLWZRTZHRSFP-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.40
Rot. Bonds

About ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 145182664) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Nameethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID145182664
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Nameethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCC.c1cnn2c3c(nc2c1)CCNC3
InChIInChI=1S/C9H10N4.C2H6/c1-2-9-12-7-3-5-10-6-8(7)13(9)11-4-1;1-2/h1-2,4,10H,3,5-6H2;1-2H3
InChIKeyBXGLWZRTZHRSFP-UHFFFAOYSA-N
XLogP1.40
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 145182664) is ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is CC.c1cnn2c3c(nc2c1)CCNC3.
What is the InChIKey of ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is BXGLWZRTZHRSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4.C2H6/c1-2-9-12-7-3-5-10-6-8(7)13(9)11-4-1;1-2/h1-2,4,10H,3,5-6H2;1-2H3.
What are the key properties of ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 204.28 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 145182664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).