7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one

C7H14N4O — CID 123945777

IUPAC7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one
SMILESCN1CCC/N=C(/N)C(N)C1=O
InChIInChI=1S/C7H14N4O/c1-11-4-2-3-10-6(9)5(8)7(11)12/h5H,2-4,8H2,1H3,(H2,9,10)
InChIKeyJRAKHEXKDYAAJS-UHFFFAOYSA-N
MW170.22 g/mol
LogP-1.47
Rot. Bonds

About 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one

7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one (PubChem CID 123945777) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one.

Molecular Properties

Compound Name7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one
PubChem CID123945777
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one
SMILESCN1CCC/N=C(/N)C(N)C1=O
InChIInChI=1S/C7H14N4O/c1-11-4-2-3-10-6(9)5(8)7(11)12/h5H,2-4,8H2,1H3,(H2,9,10)
InChIKeyJRAKHEXKDYAAJS-UHFFFAOYSA-N
XLogP-1.47
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one?
The IUPAC name of 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one (CID 123945777) is 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one.
What is the SMILES notation for 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one?
The canonical SMILES for 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one is CN1CCC/N=C(/N)C(N)C1=O.
What is the InChIKey of 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one?
The InChIKey is JRAKHEXKDYAAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-11-4-2-3-10-6(9)5(8)7(11)12/h5H,2-4,8H2,1H3,(H2,9,10).
What are the key properties of 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one?
7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one has a molecular weight of 170.22 g/mol, XLogP of -1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diamino-5-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one is sourced from PubChem (CID 123945777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).