6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid

C11H14N2O5 — CID 114403164

IUPAC6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
SMILESCC(C)CCOc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7(2)5-6-18-10-9(13(16)17)4-3-8(12-10)11(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyQCYGQMRZDZPEJH-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.11
Rot. Bonds6

About 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid

6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid (PubChem CID 114403164) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
PubChem CID114403164
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
SMILESCC(C)CCOc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7(2)5-6-18-10-9(13(16)17)4-3-8(12-10)11(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyQCYGQMRZDZPEJH-UHFFFAOYSA-N
XLogP2.11
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
6-heptoxy-5-nitropyridine-2-carboxylic acid
CID 114403198
6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid
CID 102739947
5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 114403116
5-nitro-6-phenylmethoxypyridine-2-carboxylic acid
CID 22565263
6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid
CID 114403254
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 171358404
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid
CID 114403301

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid (CID 114403164) is 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid is CC(C)CCOc1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid?
The InChIKey is QCYGQMRZDZPEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(2)5-6-18-10-9(13(16)17)4-3-8(12-10)11(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid?
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).