[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid

C9H11N2O9P — CID 22763290

IUPAC[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(OCC(O)CP(=O)(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11N2O9P/c12-7(5-21(17,18)19)4-20-9-2-1-6(10(13)14)3-8(9)11(15)16/h1-3,7,12H,4-5H2,(H2,17,18,19)
InChIKeyJTHXFVKQKYPAOK-UHFFFAOYSA-N
MW322.17 g/mol
LogP0.42
Rot. Bonds7

About [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid

[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid (PubChem CID 22763290) has the molecular formula C9H11N2O9P and a molecular weight of 322.17 g/mol. Its IUPAC name is [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid
PubChem CID22763290
Molecular FormulaC9H11N2O9P
Molecular Weight322.17 g/mol
Exact Mass322.02
IUPAC Name[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(OCC(O)CP(=O)(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11N2O9P/c12-7(5-21(17,18)19)4-20-9-2-1-6(10(13)14)3-8(9)11(15)16/h1-3,7,12H,4-5H2,(H2,17,18,19)
InChIKeyJTHXFVKQKYPAOK-UHFFFAOYSA-N
XLogP0.42
TPSA173.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 50.42
H-Bond Donors ≤ 53
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-azido-3-(2,4-dinitrophenoxy)propan-2-ol
CID 134846797
[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate
CID 88813506
1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride
CID 19835547
1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 21238505
[4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid
CID 22763376
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
CID 112560732
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2-(2,4-dinitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 17359083
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid?
The IUPAC name of [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid (CID 22763290) is [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid.
What is the SMILES notation for [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid?
The canonical SMILES for [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid is O=[N+]([O-])c1ccc(OCC(O)CP(=O)(O)O)c([N+](=O)[O-])c1.
What is the InChIKey of [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid?
The InChIKey is JTHXFVKQKYPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2O9P/c12-7(5-21(17,18)19)4-20-9-2-1-6(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 [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid?
[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid has a molecular weight of 322.17 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid is sourced from PubChem (CID 22763290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).