[1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate

C9H13NO11P2 — CID 88813583

IUPAC[1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OCC(COP(=O)(O)O)OP(=O)(O)O)cc1
InChIInChI=1S/C9H13NO11P2/c11-10(12)7-1-3-8(4-2-7)19-5-9(21-23(16,17)18)6-20-22(13,14)15/h1-4,9H,5-6H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyFPWWTSOHHZYYLF-UHFFFAOYSA-N
MW373.15 g/mol
LogP0.56
Rot. Bonds9

About [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate

[1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate (PubChem CID 88813583) has the molecular formula C9H13NO11P2 and a molecular weight of 373.15 g/mol. Its IUPAC name is [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate
PubChem CID88813583
Molecular FormulaC9H13NO11P2
Molecular Weight373.15 g/mol
Exact Mass373.00
IUPAC Name[1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OCC(COP(=O)(O)O)OP(=O)(O)O)cc1
InChIInChI=1S/C9H13NO11P2/c11-10(12)7-1-3-8(4-2-7)19-5-9(21-23(16,17)18)6-20-22(13,14)15/h1-4,9H,5-6H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyFPWWTSOHHZYYLF-UHFFFAOYSA-N
XLogP0.56
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607
5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate
CID 89356812
[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate
CID 88813506
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
(1-methoxy-3-phenoxypropan-2-yl) dihydrogen phosphate
CID 21023120
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
CID 163260181
1-(iodomethoxy)-4-nitrobenzene
CID 70647757

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate (CID 88813583) is [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate is O=[N+]([O-])c1ccc(OCC(COP(=O)(O)O)OP(=O)(O)O)cc1.
What is the InChIKey of [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate?
The InChIKey is FPWWTSOHHZYYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO11P2/c11-10(12)7-1-3-8(4-2-7)19-5-9(21-23(16,17)18)6-20-22(13,14)15/h1-4,9H,5-6H2,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate?
[1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate has a molecular weight of 373.15 g/mol, XLogP of 0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 88813583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).