diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane

C9H16N3O4P — CID 3079427

IUPACdiazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane
SMILESO=P([O-])([O-])C1CC(c2ccccc2)=NO1.[NH4+].[NH4+]
InChIInChI=1S/C9H10NO4P.2H3N/c11-15(12,13)9-6-8(10-14-9)7-4-2-1-3-5-7;;/h1-5,9H,6H2,(H2,11,12,13);2*1H3
InChIKeyLWGJZTZMEDQCPS-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.80
Rot. Bonds2

About diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane

diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane (PubChem CID 3079427) has the molecular formula C9H16N3O4P and a molecular weight of 261.22 g/mol. Its IUPAC name is diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane.

Molecular Properties

Compound Namediazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane
PubChem CID3079427
Molecular FormulaC9H16N3O4P
Molecular Weight261.22 g/mol
Exact Mass261.09
IUPAC Namediazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane
SMILESO=P([O-])([O-])C1CC(c2ccccc2)=NO1.[NH4+].[NH4+]
InChIInChI=1S/C9H10NO4P.2H3N/c11-15(12,13)9-6-8(10-14-9)7-4-2-1-3-5-7;;/h1-5,9H,6H2,(H2,11,12,13);2*1H3
InChIKeyLWGJZTZMEDQCPS-UHFFFAOYSA-N
XLogP0.80
TPSA157.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-Phenyl-2-isoxazoline-5-yl)phosphonic acid
CID 171639
Dimethyl (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonate
CID 209825
N,N,N',N'-Tetramethyl-P-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic diamide
CID 209826
Phosphonic acid, ((4,5-dihydro-3-phenyl-5-isoxazolyl)methyl)-
CID 3045053
Phosphinic acid, (4,5-dihydro-3-phenyl-5-isoxazolyl)methyl-, methyl ester
CID 3079420
Isoxazole, 5-(dimethylphosphinyl)-4,5-dihydro-3-phenyl-
CID 3079421
Ethyl hydrogen (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonate
CID 3079422
(3-Benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
CID 3079439
Phosphinic acid, (4,5-dihydro-3-phenyl-5-isoxazolyl)-1-pyrrolidinyl-, ethyl ester
CID 3079444
Methyl(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phosphinic acid
CID 3079447
Phosphonic acid, (3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl)-, dimethyl ester
CID 3079449
Phosphinic acid, (4,5-dihydro-3-(phenylmethyl)-5-isoxazolyl)methyl-, ammonium salt
CID 3079423

Frequently Asked Questions

What is the IUPAC name of diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane?
The IUPAC name of diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane (CID 3079427) is diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane.
What is the SMILES notation for diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane?
The canonical SMILES for diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane is O=P([O-])([O-])C1CC(c2ccccc2)=NO1.[NH4+].[NH4+].
What is the InChIKey of diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane?
The InChIKey is LWGJZTZMEDQCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO4P.2H3N/c11-15(12,13)9-6-8(10-14-9)7-4-2-1-3-5-7;;/h1-5,9H,6H2,(H2,11,12,13);2*1H3.
What are the key properties of diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane?
diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane has a molecular weight of 261.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;dioxido-oxo-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-lambda5-phosphane is sourced from PubChem (CID 3079427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).