[3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate

C9H9Cl2NO5 — CID 10779233

IUPAC[3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate
SMILESO=[N+]([O-])OCC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C9H9Cl2NO5/c10-7-2-1-3-8(11)9(7)16-4-6(13)5-17-12(14)15/h1-3,6,13H,4-5H2
InChIKeyAPDJGHSKEKDTKB-UHFFFAOYSA-N
MW282.08 g/mol
LogP1.94
Rot. Bonds6

About [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate

[3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate (PubChem CID 10779233) has the molecular formula C9H9Cl2NO5 and a molecular weight of 282.08 g/mol. Its IUPAC name is [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate.

Molecular Properties

Compound Name[3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate
PubChem CID10779233
Molecular FormulaC9H9Cl2NO5
Molecular Weight282.08 g/mol
Exact Mass280.99
IUPAC Name[3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate
SMILESO=[N+]([O-])OCC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C9H9Cl2NO5/c10-7-2-1-3-8(11)9(7)16-4-6(13)5-17-12(14)15/h1-3,6,13H,4-5H2
InChIKeyAPDJGHSKEKDTKB-UHFFFAOYSA-N
XLogP1.94
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
CID 177409654
1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 109411147
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate
CID 177494684
1-(2,6-dichlorophenoxy)propan-2-ol
CID 65277723
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 107716500
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
1-(2,6-dichlorophenoxy)-3-(3-ethylpentan-3-ylamino)propan-2-ol
CID 65039959
1-(2,6-dichlorophenoxy)-3-[2-hydroxypropyl(propan-2-yl)amino]propan-2-ol
CID 111107927
1-[2-(aminomethyl)-6-chlorophenoxy]-3-methoxypropan-2-ol
CID 112607872
(3-chloro-2-hydroxypropyl) nitrate
CID 10931674
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909088
4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 60908871

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate?
The IUPAC name of [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate (CID 10779233) is [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate.
What is the SMILES notation for [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate?
The canonical SMILES for [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate is O=[N+]([O-])OCC(O)COc1c(Cl)cccc1Cl.
What is the InChIKey of [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate?
The InChIKey is APDJGHSKEKDTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO5/c10-7-2-1-3-8(11)9(7)16-4-6(13)5-17-12(14)15/h1-3,6,13H,4-5H2.
What are the key properties of [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate?
[3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate has a molecular weight of 282.08 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate is sourced from PubChem (CID 10779233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).