(3,5-dinitro-2-pyridinyl)-ethoxymethanol

C8H9N3O6 — CID 10847791

IUPAC(3,5-dinitro-2-pyridinyl)-ethoxymethanol
SMILESCCOC(O)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O6/c1-2-17-8(12)7-6(11(15)16)3-5(4-9-7)10(13)14/h3-4,8,12H,2H2,1H3
InChIKeyIUXQDEHJXDGWEQ-UHFFFAOYSA-N
MW243.17 g/mol
LogP0.93
Rot. Bonds5

About (3,5-dinitro-2-pyridinyl)-ethoxymethanol

(3,5-dinitro-2-pyridinyl)-ethoxymethanol (PubChem CID 10847791) has the molecular formula C8H9N3O6 and a molecular weight of 243.17 g/mol. Its IUPAC name is (3,5-dinitro-2-pyridinyl)-ethoxymethanol.

Molecular Properties

Compound Name(3,5-dinitro-2-pyridinyl)-ethoxymethanol
PubChem CID10847791
Molecular FormulaC8H9N3O6
Molecular Weight243.17 g/mol
Exact Mass243.05
IUPAC Name(3,5-dinitro-2-pyridinyl)-ethoxymethanol
SMILESCCOC(O)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O6/c1-2-17-8(12)7-6(11(15)16)3-5(4-9-7)10(13)14/h3-4,8,12H,2H2,1H3
InChIKeyIUXQDEHJXDGWEQ-UHFFFAOYSA-N
XLogP0.93
TPSA128.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate
CID 6420689
ethoxy-(4-iodo-3-nitrophenyl)methanol
CID 130418082
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134672171
(2R)-1-(5-nitropyrimidin-2-yl)oxypropan-2-ol
CID 139508595
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
(2,4-dinitrophenyl)methyl-triethoxysilane
CID 57070955
3,5-dinitro-N-propan-2-ylpyridin-2-amine
CID 162519856
2-bromo-3-ethoxy-5-nitropyridine
CID 119000292
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
2-(3-chloro-5-nitro-2-pyridinyl)propane-1,3-diol
CID 156566047

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitro-2-pyridinyl)-ethoxymethanol?
The IUPAC name of (3,5-dinitro-2-pyridinyl)-ethoxymethanol (CID 10847791) is (3,5-dinitro-2-pyridinyl)-ethoxymethanol.
What is the SMILES notation for (3,5-dinitro-2-pyridinyl)-ethoxymethanol?
The canonical SMILES for (3,5-dinitro-2-pyridinyl)-ethoxymethanol is CCOC(O)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (3,5-dinitro-2-pyridinyl)-ethoxymethanol?
The InChIKey is IUXQDEHJXDGWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O6/c1-2-17-8(12)7-6(11(15)16)3-5(4-9-7)10(13)14/h3-4,8,12H,2H2,1H3.
What are the key properties of (3,5-dinitro-2-pyridinyl)-ethoxymethanol?
(3,5-dinitro-2-pyridinyl)-ethoxymethanol has a molecular weight of 243.17 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitro-2-pyridinyl)-ethoxymethanol is sourced from PubChem (CID 10847791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).