(9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene

C8H12N4 — CID 134838189

IUPAC(9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
SMILESc1nnn2c1CN1CCC[C@H]1C2
InChIInChI=1S/C8H12N4/c1-2-7-6-12-8(4-9-10-12)5-11(7)3-1/h4,7H,1-3,5-6H2/t7-/m0/s1
InChIKeyCPRVORPHRQVIGG-ZETCQYMHSA-N
MW164.21 g/mol
LogP0.26
Rot. Bonds

About (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene

(9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene (PubChem CID 134838189) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene.

Molecular Properties

Compound Name(9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
PubChem CID134838189
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name(9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
SMILESc1nnn2c1CN1CCC[C@H]1C2
InChIInChI=1S/C8H12N4/c1-2-7-6-12-8(4-9-10-12)5-11(7)3-1/h4,7H,1-3,5-6H2/t7-/m0/s1
InChIKeyCPRVORPHRQVIGG-ZETCQYMHSA-N
XLogP0.26
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The IUPAC name of (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene (CID 134838189) is (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene.
What is the SMILES notation for (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The canonical SMILES for (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene is c1nnn2c1CN1CCC[C@H]1C2.
What is the InChIKey of (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The InChIKey is CPRVORPHRQVIGG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N4/c1-2-7-6-12-8(4-9-10-12)5-11(7)3-1/h4,7H,1-3,5-6H2/t7-/m0/s1.
What are the key properties of (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
(9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene has a molecular weight of 164.21 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene is sourced from PubChem (CID 134838189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).