1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine

C6H12N4 — CID 70309801

IUPAC1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine
SMILESC1=C2NNNNC2CCC1
InChIInChI=1S/C6H12N4/c1-2-4-6-5(3-1)7-9-10-8-6/h3,6-10H,1-2,4H2
InChIKeyPMVBCOQBVJSIMM-UHFFFAOYSA-N
MW140.19 g/mol
LogP-0.46
Rot. Bonds

About 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine

1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine (PubChem CID 70309801) has the molecular formula C6H12N4 and a molecular weight of 140.19 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine
PubChem CID70309801
Molecular FormulaC6H12N4
Molecular Weight140.19 g/mol
Exact Mass140.11
IUPAC Name1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine
SMILESC1=C2NNNNC2CCC1
InChIInChI=1S/C6H12N4/c1-2-4-6-5(3-1)7-9-10-8-6/h3,6-10H,1-2,4H2
InChIKeyPMVBCOQBVJSIMM-UHFFFAOYSA-N
XLogP-0.46
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine?
The IUPAC name of 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine (CID 70309801) is 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine.
What is the SMILES notation for 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine?
The canonical SMILES for 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine is C1=C2NNNNC2CCC1.
What is the InChIKey of 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine?
The InChIKey is PMVBCOQBVJSIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4/c1-2-4-6-5(3-1)7-9-10-8-6/h3,6-10H,1-2,4H2.
What are the key properties of 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine?
1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine has a molecular weight of 140.19 g/mol, XLogP of -0.46, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7-octahydro-1,2,3,4-benzotetrazine is sourced from PubChem (CID 70309801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).