azanium (4-nitrophenyl) phenyl phosphate

C12H13N2O6P — CID 132649079

IUPACazanium (4-nitrophenyl) phenyl phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccccc2)cc1.[NH4+]
InChIInChI=1S/C12H10NO6P.H3N/c14-13(15)10-6-8-12(9-7-10)19-20(16,17)18-11-4-2-1-3-5-11;/h1-9H,(H,16,17);1H3
InChIKeyFPFHQGMVZDLBBX-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.90
Rot. Bonds5

About azanium (4-nitrophenyl) phenyl phosphate

azanium (4-nitrophenyl) phenyl phosphate (PubChem CID 132649079) has the molecular formula C12H13N2O6P and a molecular weight of 312.22 g/mol. Its IUPAC name is azanium (4-nitrophenyl) phenyl phosphate.

Molecular Properties

Compound Nameazanium (4-nitrophenyl) phenyl phosphate
PubChem CID132649079
Molecular FormulaC12H13N2O6P
Molecular Weight312.22 g/mol
Exact Mass312.05
IUPAC Nameazanium (4-nitrophenyl) phenyl phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccccc2)cc1.[NH4+]
InChIInChI=1S/C12H10NO6P.H3N/c14-13(15)10-6-8-12(9-7-10)19-20(16,17)18-11-4-2-1-3-5-11;/h1-9H,(H,16,17);1H3
InChIKeyFPFHQGMVZDLBBX-UHFFFAOYSA-N
XLogP2.90
TPSA138.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
(4-nitrophenyl) phosphate
CID 4686862
potassium diphenyl phosphate
CID 23671717
sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate
CID 14886425
(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
CID 13048547
(4-chlorophenyl) phenyl phosphate
CID 71363636
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289

Frequently Asked Questions

What is the IUPAC name of azanium (4-nitrophenyl) phenyl phosphate?
The IUPAC name of azanium (4-nitrophenyl) phenyl phosphate (CID 132649079) is azanium (4-nitrophenyl) phenyl phosphate.
What is the SMILES notation for azanium (4-nitrophenyl) phenyl phosphate?
The canonical SMILES for azanium (4-nitrophenyl) phenyl phosphate is O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccccc2)cc1.[NH4+].
What is the InChIKey of azanium (4-nitrophenyl) phenyl phosphate?
The InChIKey is FPFHQGMVZDLBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10NO6P.H3N/c14-13(15)10-6-8-12(9-7-10)19-20(16,17)18-11-4-2-1-3-5-11;/h1-9H,(H,16,17);1H3.
What are the key properties of azanium (4-nitrophenyl) phenyl phosphate?
azanium (4-nitrophenyl) phenyl phosphate has a molecular weight of 312.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (4-nitrophenyl) phenyl phosphate is sourced from PubChem (CID 132649079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).