3-oxo-1,2-diazinane-4-carbohydrazide

• ChemBase ID: 121922
• Molecular Formular: C5H10N4O2
• Molecular Mass: 158.1585
• Monoisotopic Mass: 158.08037558
• SMILES: C1(C(=O)NNCC1)C(=O)NN
• Canonical SMILES: NNC(=O)C1CCNNC1=O
• InChI: InChI=1S/C5H10N4O2/c6-8-4(10)3-1-2-7-9-5(3)11/h3,7H,1-2,6H2,(H,8,10)(H,9,11)
• InChIKey: VLVYSIGLXIKTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1,2-diazinane-4-carbohydrazide
• IUPAC Traditional name: 3-oxo-1,2-diazinane-4-carbohydrazide
• Synonyms: 3-oxohexahydropyridazine-4-carbohydrazide

Database IDs

• PubChem SID: 162216275
• PubChem CID: 3324670

CALCULATED PROPERTIES

• Acid pKa: 10.990371
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.2539942
• LogD (pH = 7.4): -2.2450519
• Log P: -2.2448244
• Molar Refractivity: 48.7708 cm^3
• Polarizability: 14.600005 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-3150

Rotamers