6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid

C12H15N3O4 — CID 114403402

IUPAC6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C12H15N3O4/c16-12(17)9-5-6-10(15(18)19)11(13-9)14-7-3-1-2-4-8-14/h5-6H,1-4,7-8H2,(H,16,17)
InChIKeyFQFXPDGFBYWSBC-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.07
Rot. Bonds3

About 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid

6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid (PubChem CID 114403402) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
PubChem CID114403402
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C12H15N3O4/c16-12(17)9-5-6-10(15(18)19)11(13-9)14-7-3-1-2-4-8-14/h5-6H,1-4,7-8H2,(H,16,17)
InChIKeyFQFXPDGFBYWSBC-UHFFFAOYSA-N
XLogP2.07
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.07
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

5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
CID 114404068
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 102889214
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 114404077
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid
CID 114404310
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730
5-nitro-6-(3-nitropyrazol-1-yl)pyridine-2-carboxylic acid
CID 114403073
methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403379
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404059
5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid
CID 58137587

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid (CID 114403402) is 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid?
The InChIKey is FQFXPDGFBYWSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-12(17)9-5-6-10(15(18)19)11(13-9)14-7-3-1-2-4-8-14/h5-6H,1-4,7-8H2,(H,16,17).
What are the key properties of 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid?
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).