3-(2,2-diethoxyethoxy)-2-nitropyridine

C11H16N2O5 — CID 63628584

IUPAC3-(2,2-diethoxyethoxy)-2-nitropyridine
SMILESCCOC(COc1cccnc1[N+](=O)[O-])OCC
InChIInChI=1S/C11H16N2O5/c1-3-16-10(17-4-2)8-18-9-6-5-7-12-11(9)13(14)15/h5-7,10H,3-4,8H2,1-2H3
InChIKeyMUOPORBIEXMBNT-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.77
Rot. Bonds8

About 3-(2,2-diethoxyethoxy)-2-nitropyridine

3-(2,2-diethoxyethoxy)-2-nitropyridine (PubChem CID 63628584) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-(2,2-diethoxyethoxy)-2-nitropyridine.

Molecular Properties

Compound Name3-(2,2-diethoxyethoxy)-2-nitropyridine
PubChem CID63628584
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name3-(2,2-diethoxyethoxy)-2-nitropyridine
SMILESCCOC(COc1cccnc1[N+](=O)[O-])OCC
InChIInChI=1S/C11H16N2O5/c1-3-16-10(17-4-2)8-18-9-6-5-7-12-11(9)13(14)15/h5-7,10H,3-4,8H2,1-2H3
InChIKeyMUOPORBIEXMBNT-UHFFFAOYSA-N
XLogP1.77
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 112560608
3-decoxy-2-nitropyridine
CID 152620226
3-methoxy-2-nitropyridine
CID 556063
3-(3-bromo-2-phenylpropoxy)-2-nitropyridine
CID 65015898
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
CID 126825968
3-(cyclopropylmethoxy)-2-nitropyridine
CID 90078181
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
N-benzhydryl-N-methyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 29347080
N-ethyl-N-naphthalen-1-yl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 29312739
N-(2-methylpropyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3895625
3-(3-ethoxy-4-nitrophenoxy)-2-nitropyridine
CID 133424666

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethoxy)-2-nitropyridine?
The IUPAC name of 3-(2,2-diethoxyethoxy)-2-nitropyridine (CID 63628584) is 3-(2,2-diethoxyethoxy)-2-nitropyridine.
What is the SMILES notation for 3-(2,2-diethoxyethoxy)-2-nitropyridine?
The canonical SMILES for 3-(2,2-diethoxyethoxy)-2-nitropyridine is CCOC(COc1cccnc1[N+](=O)[O-])OCC.
What is the InChIKey of 3-(2,2-diethoxyethoxy)-2-nitropyridine?
The InChIKey is MUOPORBIEXMBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-3-16-10(17-4-2)8-18-9-6-5-7-12-11(9)13(14)15/h5-7,10H,3-4,8H2,1-2H3.
What are the key properties of 3-(2,2-diethoxyethoxy)-2-nitropyridine?
3-(2,2-diethoxyethoxy)-2-nitropyridine has a molecular weight of 256.26 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethoxy)-2-nitropyridine is sourced from PubChem (CID 63628584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).