methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate

C13H16N2O6 — CID 114403273

IUPACmethyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC2CCOCC2)n1
InChIInChI=1S/C13H16N2O6/c1-19-13(16)10-2-3-11(15(17)18)12(14-10)21-8-9-4-6-20-7-5-9/h2-3,9H,4-8H2,1H3
InChIKeySCCBABHJDADBAD-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.58
Rot. Bonds5

About methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate

methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate (PubChem CID 114403273) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate
PubChem CID114403273
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namemethyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC2CCOCC2)n1
InChIInChI=1S/C13H16N2O6/c1-19-13(16)10-2-3-11(15(17)18)12(14-10)21-8-9-4-6-20-7-5-9/h2-3,9H,4-8H2,1H3
InChIKeySCCBABHJDADBAD-UHFFFAOYSA-N
XLogP1.58
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-nitro-6-(oxan-4-ylmethoxy)-2-pyridinyl]hydrazine
CID 80925762
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697
methyl 5-(cyclopropylamino)-6-(cyclopropylmethoxy)pyridine-2-carboxylate
CID 71087752
6-(cyclopentylmethoxy)-N-ethyl-5-nitropyridin-2-amine
CID 80878288
[6-(cyclopentylmethoxy)-5-nitro-2-pyridinyl]hydrazine
CID 80923785
methyl 6-(cyclopropylmethoxy)-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carboxylate
CID 118418684
2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
CID 135131856
methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
CID 114403615
methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate
CID 114403235
methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
CID 114404332

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate (CID 114403273) is methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(OCC2CCOCC2)n1.
What is the InChIKey of methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The InChIKey is SCCBABHJDADBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-19-13(16)10-2-3-11(15(17)18)12(14-10)21-8-9-4-6-20-7-5-9/h2-3,9H,4-8H2,1H3.
What are the key properties of methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 114403273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).