1-azido-3-(2,4-dinitrophenoxy)propan-2-ol

C9H9N5O6 — CID 134846797

IUPAC1-azido-3-(2,4-dinitrophenoxy)propan-2-ol
SMILES[N-]=[N+]=NCC(O)COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O6/c10-12-11-4-7(15)5-20-9-2-1-6(13(16)17)3-8(9)14(18)19/h1-3,7,15H,4-5H2
InChIKeyATMQMTMYTKTZHB-UHFFFAOYSA-N
MW283.20 g/mol
LogP1.55
Rot. Bonds7

About 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol

1-azido-3-(2,4-dinitrophenoxy)propan-2-ol (PubChem CID 134846797) has the molecular formula C9H9N5O6 and a molecular weight of 283.20 g/mol. Its IUPAC name is 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-azido-3-(2,4-dinitrophenoxy)propan-2-ol
PubChem CID134846797
Molecular FormulaC9H9N5O6
Molecular Weight283.20 g/mol
Exact Mass283.06
IUPAC Name1-azido-3-(2,4-dinitrophenoxy)propan-2-ol
SMILES[N-]=[N+]=NCC(O)COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O6/c10-12-11-4-7(15)5-20-9-2-1-6(13(16)17)3-8(9)14(18)19/h1-3,7,15H,4-5H2
InChIKeyATMQMTMYTKTZHB-UHFFFAOYSA-N
XLogP1.55
TPSA164.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
CID 167439307
[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid
CID 22763290
[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate
CID 88813506
1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 21238505
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate
CID 5334112
1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride
CID 19835547
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
CID 112560732
(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol
CID 98526993
2-(2-azidoethoxy)-1-methoxy-4-nitrobenzene
CID 61397125
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984

Frequently Asked Questions

What is the IUPAC name of 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol?
The IUPAC name of 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol (CID 134846797) is 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol?
The canonical SMILES for 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol is [N-]=[N+]=NCC(O)COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol?
The InChIKey is ATMQMTMYTKTZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O6/c10-12-11-4-7(15)5-20-9-2-1-6(13(16)17)3-8(9)14(18)19/h1-3,7,15H,4-5H2.
What are the key properties of 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol?
1-azido-3-(2,4-dinitrophenoxy)propan-2-ol has a molecular weight of 283.20 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-(2,4-dinitrophenoxy)propan-2-ol is sourced from PubChem (CID 134846797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).