[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate

C10H13NO5 — CID 177494684

IUPAC[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate
SMILESCc1ccccc1OC[C@H](O)CO[N+](=O)[O-]
InChIInChI=1S/C10H13NO5/c1-8-4-2-3-5-10(8)15-6-9(12)7-16-11(13)14/h2-5,9,12H,6-7H2,1H3/t9-/m0/s1
InChIKeyIQTWSDPYRGNSMV-VIFPVBQESA-N
MW227.22 g/mol
LogP0.94
Rot. Bonds6

About [(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate

[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate (PubChem CID 177494684) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate
PubChem CID177494684
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate
SMILESCc1ccccc1OC[C@H](O)CO[N+](=O)[O-]
InChIInChI=1S/C10H13NO5/c1-8-4-2-3-5-10(8)15-6-9(12)7-16-11(13)14/h2-5,9,12H,6-7H2,1H3/t9-/m0/s1
InChIKeyIQTWSDPYRGNSMV-VIFPVBQESA-N
XLogP0.94
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.94
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
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657
(2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 51966359
[3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate
CID 10779233
1-[4-(aminomethyl)phenoxy]-3-(2-methylphenoxy)propan-2-ol
CID 43531505
1-(2,2-dimethylhydrazinyl)-3-(2-methylphenoxy)propan-2-ol
CID 83014355
1-[bis(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2915985
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7830763
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
[2-hydroxy-3-(2-methylphenoxy)propyl] N-(2-aminoethyl)carbamate;hydrochloride
CID 138396991
N-[2-hydroxy-3-(2-methylphenoxy)propyl]-2-methylbenzamide
CID 84562345
1-(2-methylphenoxy)-3-(1,2,4-triazol-4-yl)propan-2-ol
CID 110877241

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate?
The IUPAC name of [(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate (CID 177494684) is [(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate?
The canonical SMILES for [(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate is Cc1ccccc1OC[C@H](O)CO[N+](=O)[O-].
What is the InChIKey of [(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate?
The InChIKey is IQTWSDPYRGNSMV-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO5/c1-8-4-2-3-5-10(8)15-6-9(12)7-16-11(13)14/h2-5,9,12H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate?
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate has a molecular weight of 227.22 g/mol, XLogP of 0.94, 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-(2-methylphenoxy)propyl] nitrate is sourced from PubChem (CID 177494684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).