3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene

C6H12N4 — CID 138478953

IUPAC3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene
SMILESCN1CN=C2N(C)CN2C1
InChIInChI=1S/C6H12N4/c1-8-3-7-6-9(2)5-10(6)4-8/h3-5H2,1-2H3
InChIKeyADCBPCRSLGPCPS-UHFFFAOYSA-N
MW140.19 g/mol
LogP-0.59
Rot. Bonds

About 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene

3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene (PubChem CID 138478953) has the molecular formula C6H12N4 and a molecular weight of 140.19 g/mol. Its IUPAC name is 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene.

Molecular Properties

Compound Name3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene
PubChem CID138478953
Molecular FormulaC6H12N4
Molecular Weight140.19 g/mol
Exact Mass140.11
IUPAC Name3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene
SMILESCN1CN=C2N(C)CN2C1
InChIInChI=1S/C6H12N4/c1-8-3-7-6-9(2)5-10(6)4-8/h3-5H2,1-2H3
InChIKeyADCBPCRSLGPCPS-UHFFFAOYSA-N
XLogP-0.59
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene?
The IUPAC name of 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene (CID 138478953) is 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene.
What is the SMILES notation for 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene?
The canonical SMILES for 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene is CN1CN=C2N(C)CN2C1.
What is the InChIKey of 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene?
The InChIKey is ADCBPCRSLGPCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4/c1-8-3-7-6-9(2)5-10(6)4-8/h3-5H2,1-2H3.
What are the key properties of 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene?
3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene has a molecular weight of 140.19 g/mol, XLogP of -0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1,3,5,7-tetrazabicyclo[4.2.0]oct-5-ene is sourced from PubChem (CID 138478953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).