methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate

C11H14N2O6 — CID 114403240

IUPACmethyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
SMILESCOCCCOc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-17-6-3-7-19-10-9(13(15)16)5-4-8(12-10)11(14)18-2/h4-5H,3,6-7H2,1-2H3
InChIKeyVBBPZIZFIBWZDA-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.19
Rot. Bonds7

About methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate

methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate (PubChem CID 114403240) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
PubChem CID114403240
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Namemethyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
SMILESCOCCCOc1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-17-6-3-7-19-10-9(13(15)16)5-4-8(12-10)11(14)18-2/h4-5H,3,6-7H2,1-2H3
InChIKeyVBBPZIZFIBWZDA-UHFFFAOYSA-N
XLogP1.19
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate
CID 114403273
methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate
CID 114404787
6-heptoxy-5-nitropyridine-2-carboxylic acid
CID 114403198
methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid
CID 135131673
2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
CID 135131665
methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate
CID 114403235
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
6-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-nitropyridine
CID 104561286

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate (CID 114403240) is methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate is COCCCOc1nc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate?
The InChIKey is VBBPZIZFIBWZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-17-6-3-7-19-10-9(13(15)16)5-4-8(12-10)11(14)18-2/h4-5H,3,6-7H2,1-2H3.
What are the key properties of methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate?
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate has a molecular weight of 270.24 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).