2-diazenyl-7,9-dihydro-1H-purine-6,8-dione

C5H4N6O2 — CID 137227932

IUPAC2-diazenyl-7,9-dihydro-1H-purine-6,8-dione
SMILES[H]/N=N/c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C5H4N6O2/c6-11-4-8-2-1(3(12)10-4)7-5(13)9-2/h6H,(H3,7,8,9,10,12,13)/b11-6+
InChIKeyMBFVAAOTFUQQMG-IZZDOVSWSA-N
MW180.13 g/mol
LogP-0.40
Rot. Bonds1

About 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione

2-diazenyl-7,9-dihydro-1H-purine-6,8-dione (PubChem CID 137227932) has the molecular formula C5H4N6O2 and a molecular weight of 180.13 g/mol. Its IUPAC name is 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-diazenyl-7,9-dihydro-1H-purine-6,8-dione
PubChem CID137227932
Molecular FormulaC5H4N6O2
Molecular Weight180.13 g/mol
Exact Mass180.04
IUPAC Name2-diazenyl-7,9-dihydro-1H-purine-6,8-dione
SMILES[H]/N=N/c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C5H4N6O2/c6-11-4-8-2-1(3(12)10-4)7-5(13)9-2/h6H,(H3,7,8,9,10,12,13)/b11-6+
InChIKeyMBFVAAOTFUQQMG-IZZDOVSWSA-N
XLogP-0.40
TPSA130.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione?
The IUPAC name of 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione (CID 137227932) is 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione.
What is the SMILES notation for 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione?
The canonical SMILES for 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione is [H]/N=N/c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione?
The InChIKey is MBFVAAOTFUQQMG-IZZDOVSWSA-N. The full InChI is InChI=1S/C5H4N6O2/c6-11-4-8-2-1(3(12)10-4)7-5(13)9-2/h6H,(H3,7,8,9,10,12,13)/b11-6+.
What are the key properties of 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione?
2-diazenyl-7,9-dihydro-1H-purine-6,8-dione has a molecular weight of 180.13 g/mol, XLogP of -0.40, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazenyl-7,9-dihydro-1H-purine-6,8-dione is sourced from PubChem (CID 137227932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).