azane;(4-nitrophenyl) dihydrogen phosphate

C6H12N3O6P — CID 118856328

IUPACazane;(4-nitrophenyl) dihydrogen phosphate
SMILESN.N.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C6H6NO6P.2H3N/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;;/h1-4H,(H2,10,11,12);2*1H3
InChIKeyHMBDBPRVHYUSKG-UHFFFAOYSA-N
MW253.15 g/mol
LogP1.39
Rot. Bonds3

About azane;(4-nitrophenyl) dihydrogen phosphate

azane;(4-nitrophenyl) dihydrogen phosphate (PubChem CID 118856328) has the molecular formula C6H12N3O6P and a molecular weight of 253.15 g/mol. Its IUPAC name is azane;(4-nitrophenyl) dihydrogen phosphate.

Molecular Properties

Compound Nameazane;(4-nitrophenyl) dihydrogen phosphate
PubChem CID118856328
Molecular FormulaC6H12N3O6P
Molecular Weight253.15 g/mol
Exact Mass253.05
IUPAC Nameazane;(4-nitrophenyl) dihydrogen phosphate
SMILESN.N.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C6H6NO6P.2H3N/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;;/h1-4H,(H2,10,11,12);2*1H3
InChIKeyHMBDBPRVHYUSKG-UHFFFAOYSA-N
XLogP1.39
TPSA179.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 51.39
H-Bond Donors ≤ 54
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

(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate
CID 91886329
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
amino (4-nitrophenyl) hydrogen phosphate
CID 69185179
(4-nitrophenyl) phosphate
CID 4686862
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
chloro bis(4-nitrophenyl) phosphate
CID 141011401
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365
azanium (1R,2S,3S,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-(4-nitrophenoxy)phosphoryl]oxycyclohexan-1-olate
CID 170896728
CID 153008841
CID 153008841

Frequently Asked Questions

What is the IUPAC name of azane;(4-nitrophenyl) dihydrogen phosphate?
The IUPAC name of azane;(4-nitrophenyl) dihydrogen phosphate (CID 118856328) is azane;(4-nitrophenyl) dihydrogen phosphate.
What is the SMILES notation for azane;(4-nitrophenyl) dihydrogen phosphate?
The canonical SMILES for azane;(4-nitrophenyl) dihydrogen phosphate is N.N.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of azane;(4-nitrophenyl) dihydrogen phosphate?
The InChIKey is HMBDBPRVHYUSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO6P.2H3N/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;;/h1-4H,(H2,10,11,12);2*1H3.
What are the key properties of azane;(4-nitrophenyl) dihydrogen phosphate?
azane;(4-nitrophenyl) dihydrogen phosphate has a molecular weight of 253.15 g/mol, XLogP of 1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(4-nitrophenyl) dihydrogen phosphate is sourced from PubChem (CID 118856328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).