2-(2-azido-4,6-dinitrophenyl)ethanol

C8H7N5O5 — CID 169326184

IUPAC2-(2-azido-4,6-dinitrophenyl)ethanol
SMILES[N-]=[N+]=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1CCO
InChIInChI=1S/C8H7N5O5/c9-11-10-7-3-5(12(15)16)4-8(13(17)18)6(7)1-2-14/h3-4,14H,1-2H2
InChIKeyJCBNTXMHSURTPB-UHFFFAOYSA-N
MW253.17 g/mol
LogP1.98
Rot. Bonds5

About 2-(2-azido-4,6-dinitrophenyl)ethanol

2-(2-azido-4,6-dinitrophenyl)ethanol (PubChem CID 169326184) has the molecular formula C8H7N5O5 and a molecular weight of 253.17 g/mol. Its IUPAC name is 2-(2-azido-4,6-dinitrophenyl)ethanol.

Molecular Properties

Compound Name2-(2-azido-4,6-dinitrophenyl)ethanol
PubChem CID169326184
Molecular FormulaC8H7N5O5
Molecular Weight253.17 g/mol
Exact Mass253.04
IUPAC Name2-(2-azido-4,6-dinitrophenyl)ethanol
SMILES[N-]=[N+]=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1CCO
InChIInChI=1S/C8H7N5O5/c9-11-10-7-3-5(12(15)16)4-8(13(17)18)6(7)1-2-14/h3-4,14H,1-2H2
InChIKeyJCBNTXMHSURTPB-UHFFFAOYSA-N
XLogP1.98
TPSA155.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile
CID 169340860
1-(2-azido-4,6-dinitrophenyl)-N-phenylmethanimine
CID 15482968
methyl 3-azido-2-methyl-5-nitrobenzoate
CID 150071951
1-azido-4-butyl-2-nitrobenzene
CID 150606918
3-azido-4-methyl-5-nitrobenzoic acid
CID 169326362
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
2-azido-4-chloro-5-nitrophenol
CID 151690041
4-azido-5-nitrobenzene-1,2-dicarbonitrile
CID 152630324
2-amino-3-(2-hydroxyethyl)-4,6-dinitrophenol
CID 91156521
1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine
CID 11450762
1-azido-2-chloro-5-fluoro-4-nitrobenzene
CID 151628176
2-(2-methylpropyl)-1,3,5-trinitrobenzene
CID 91204309

Frequently Asked Questions

What is the IUPAC name of 2-(2-azido-4,6-dinitrophenyl)ethanol?
The IUPAC name of 2-(2-azido-4,6-dinitrophenyl)ethanol (CID 169326184) is 2-(2-azido-4,6-dinitrophenyl)ethanol.
What is the SMILES notation for 2-(2-azido-4,6-dinitrophenyl)ethanol?
The canonical SMILES for 2-(2-azido-4,6-dinitrophenyl)ethanol is [N-]=[N+]=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1CCO.
What is the InChIKey of 2-(2-azido-4,6-dinitrophenyl)ethanol?
The InChIKey is JCBNTXMHSURTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O5/c9-11-10-7-3-5(12(15)16)4-8(13(17)18)6(7)1-2-14/h3-4,14H,1-2H2.
What are the key properties of 2-(2-azido-4,6-dinitrophenyl)ethanol?
2-(2-azido-4,6-dinitrophenyl)ethanol has a molecular weight of 253.17 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azido-4,6-dinitrophenyl)ethanol is sourced from PubChem (CID 169326184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).