[(2S)-2-hydroxy-3-phenoxypropyl] nitrate

C9H11NO5 — CID 177409654

IUPAC[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
SMILESO=[N+]([O-])OC[C@@H](O)COc1ccccc1
InChIInChI=1S/C9H11NO5/c11-8(7-15-10(12)13)6-14-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2/t8-/m0/s1
InChIKeyCZTXYRAURPOOHD-QMMMGPOBSA-N
MW213.19 g/mol
LogP0.63
Rot. Bonds6

About [(2S)-2-hydroxy-3-phenoxypropyl] nitrate

[(2S)-2-hydroxy-3-phenoxypropyl] nitrate (PubChem CID 177409654) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-phenoxypropyl] nitrate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
PubChem CID177409654
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
SMILESO=[N+]([O-])OC[C@@H](O)COc1ccccc1
InChIInChI=1S/C9H11NO5/c11-8(7-15-10(12)13)6-14-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2/t8-/m0/s1
InChIKeyCZTXYRAURPOOHD-QMMMGPOBSA-N
XLogP0.63
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.63
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

1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate
CID 177494684
[3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate
CID 10779233
3-nitro-4-phenoxybutan-2-ol
CID 91179947
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
3-phenoxypropane-1,2-diol
CID 10857
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 158587241
sodium (2-hydroxy-3-phenoxypropyl) sulfate
CID 101085810
1-(2-nitroanilino)-3-phenoxypropan-2-ol
CID 23996910
actinium;3-phenoxypropane-1,2-diol
CID 22981458
(2-hydroxy-3-phenoxypropyl)imino-oxido-phenylazanium
CID 14322989

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-phenoxypropyl] nitrate?
The IUPAC name of [(2S)-2-hydroxy-3-phenoxypropyl] nitrate (CID 177409654) is [(2S)-2-hydroxy-3-phenoxypropyl] nitrate.
What is the SMILES notation for [(2S)-2-hydroxy-3-phenoxypropyl] nitrate?
The canonical SMILES for [(2S)-2-hydroxy-3-phenoxypropyl] nitrate is O=[N+]([O-])OC[C@@H](O)COc1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-3-phenoxypropyl] nitrate?
The InChIKey is CZTXYRAURPOOHD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO5/c11-8(7-15-10(12)13)6-14-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2/t8-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-phenoxypropyl] nitrate?
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate has a molecular weight of 213.19 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-phenoxypropyl] nitrate is sourced from PubChem (CID 177409654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).