8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene

C13H14N4 — CID 130432362

IUPAC8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene
SMILESCN1c2nccnc2N2C3=C(CCC=C3)CC12
InChIInChI=1S/C13H14N4/c1-16-11-8-9-4-2-3-5-10(9)17(11)13-12(16)14-6-7-15-13/h3,5-7,11H,2,4,8H2,1H3
InChIKeyLJJUUUWAQLTLPQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.07
Rot. Bonds

About 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene

8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene (PubChem CID 130432362) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene.

Molecular Properties

Compound Name8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene
PubChem CID130432362
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene
SMILESCN1c2nccnc2N2C3=C(CCC=C3)CC12
InChIInChI=1S/C13H14N4/c1-16-11-8-9-4-2-3-5-10(9)17(11)13-12(16)14-6-7-15-13/h3,5-7,11H,2,4,8H2,1H3
InChIKeyLJJUUUWAQLTLPQ-UHFFFAOYSA-N
XLogP2.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene?
The IUPAC name of 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene (CID 130432362) is 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene.
What is the SMILES notation for 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene?
The canonical SMILES for 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene is CN1c2nccnc2N2C3=C(CCC=C3)CC12.
What is the InChIKey of 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene?
The InChIKey is LJJUUUWAQLTLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-16-11-8-9-4-2-3-5-10(9)17(11)13-12(16)14-6-7-15-13/h3,5-7,11H,2,4,8H2,1H3.
What are the key properties of 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene?
8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene has a molecular weight of 226.28 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),14-pentaene is sourced from PubChem (CID 130432362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).