[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate

C9H11N2O10P — CID 88813506

IUPAC[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OCC(CO)OP(=O)(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11N2O10P/c12-4-7(21-22(17,18)19)5-20-9-2-1-6(10(13)14)3-8(9)11(15)16/h1-3,7,12H,4-5H2,(H2,17,18,19)
InChIKeyXILJKONGDNMYGJ-UHFFFAOYSA-N
MW338.17 g/mol
LogP0.35
Rot. Bonds8

About [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate

[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate (PubChem CID 88813506) has the molecular formula C9H11N2O10P and a molecular weight of 338.17 g/mol. Its IUPAC name is [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate
PubChem CID88813506
Molecular FormulaC9H11N2O10P
Molecular Weight338.17 g/mol
Exact Mass338.02
IUPAC Name[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OCC(CO)OP(=O)(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11N2O10P/c12-4-7(21-22(17,18)19)5-20-9-2-1-6(10(13)14)3-8(9)11(15)16/h1-3,7,12H,4-5H2,(H2,17,18,19)
InChIKeyXILJKONGDNMYGJ-UHFFFAOYSA-N
XLogP0.35
TPSA182.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid
CID 22763290
1-azido-3-(2,4-dinitrophenoxy)propan-2-ol
CID 134846797
[4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid
CID 22763376
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
(2,5-dinitrophenoxy)methanol
CID 59479964
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate
CID 22763386
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
2-(2,4-dinitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 17359083
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
CID 115870766

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate (CID 88813506) is [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate is O=[N+]([O-])c1ccc(OCC(CO)OP(=O)(O)O)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate?
The InChIKey is XILJKONGDNMYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2O10P/c12-4-7(21-22(17,18)19)5-20-9-2-1-6(10(13)14)3-8(9)11(15)16/h1-3,7,12H,4-5H2,(H2,17,18,19).
What are the key properties of [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate?
[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate has a molecular weight of 338.17 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 88813506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).