$l^{5}-phosphanedione; 2-{[(4-methoxyphenyl)methylidene]amino}guanidine

• ChemBase ID: 85253
• Molecular Formular: C9H13N4O3P
• Molecular Mass: 256.198281
• Monoisotopic Mass: 256.07252693
• SMILES: P(=O)=O.N(=C(N)N)/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/N=C(N)N.O=P=O
• InChI: InChI=1S/C9H12N4O.HO2P/c1-14-8-4-2-7(3-5-8)6-12-13-9(10)11;1-3-2/h2-6H,1H3,(H4,10,11,13);3H
• InChIKey: PTXXETASSOFHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: $l^{5}-phosphanedione; 2-{[(4-methoxyphenyl)methylidene]amino}guanidine
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)methylidene]amino}guanidine; phosphorus dioxide
• Synonyms: 1-[2-(Diaminomethylene)carbohydrazonoyl]-4-methoxybenzene dioxophosphorane

Database IDs

• MDL Number: MFCD00832453
• PubChem SID: 162072369
• PubChem CID: 9582840

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1938461
• LogD (pH = 7.4): 0.13571097
• Log P: 0.34733835
• Molar Refractivity: 55.0062 cm^3
• Polarizability: 20.247469 Å^3
• Polar Surface Area: 85.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true