(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol

C9H10N4O4 — CID 167439307

IUPAC(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
SMILES[N-]=[N+]=NC[C@H](O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O4/c10-12-11-5-7(14)6-17-9-4-2-1-3-8(9)13(15)16/h1-4,7,14H,5-6H2/t7-/m0/s1
InChIKeyGWKYMPPQYIZYNW-ZETCQYMHSA-N
MW238.20 g/mol
LogP1.64
Rot. Bonds6

About (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol

(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol (PubChem CID 167439307) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
PubChem CID167439307
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
SMILES[N-]=[N+]=NC[C@H](O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O4/c10-12-11-5-7(14)6-17-9-4-2-1-3-8(9)13(15)16/h1-4,7,14H,5-6H2/t7-/m0/s1
InChIKeyGWKYMPPQYIZYNW-ZETCQYMHSA-N
XLogP1.64
TPSA121.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-azido-3-(2,4-dinitrophenoxy)propan-2-ol
CID 134846797
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570
(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol
CID 7378153
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2915319
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
1-(2-methylbut-3-enoxy)-2-nitrobenzene
CID 57040148
1-azidooxy-2-nitrobenzene
CID 134977485
1-(2-nitrophenoxy)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109412942
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
CID 86788247

Frequently Asked Questions

What is the IUPAC name of (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol (CID 167439307) is (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol is [N-]=[N+]=NC[C@H](O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol?
The InChIKey is GWKYMPPQYIZYNW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10N4O4/c10-12-11-5-7(14)6-17-9-4-2-1-3-8(9)13(15)16/h1-4,7,14H,5-6H2/t7-/m0/s1.
What are the key properties of (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol?
(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol has a molecular weight of 238.20 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 167439307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).