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

C13H17N3O5 — CID 114404730

IUPAC6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N2CCCCCC2CO)n1
InChIInChI=1S/C13H17N3O5/c17-8-9-4-2-1-3-7-15(9)12-11(16(20)21)6-5-10(14-12)13(18)19/h5-6,9,17H,1-4,7-8H2,(H,18,19)
InChIKeyLVCMIBMZFBZGTQ-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.43
Rot. Bonds4

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

6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid (PubChem CID 114404730) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
PubChem CID114404730
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N2CCCCCC2CO)n1
InChIInChI=1S/C13H17N3O5/c17-8-9-4-2-1-3-7-15(9)12-11(16(20)21)6-5-10(14-12)13(18)19/h5-6,9,17H,1-4,7-8H2,(H,18,19)
InChIKeyLVCMIBMZFBZGTQ-UHFFFAOYSA-N
XLogP1.43
TPSA116.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(hydroxymethyl)morpholin-4-yl]-5-nitropyridine-2-carboxylic acid
CID 114404726
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404059
[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636978
[1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 80794786
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
[1-(2-amino-5-nitropyrimidin-4-yl)piperidin-2-yl]methanol
CID 114044486
2-[1-(6-hydrazinyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanol
CID 80928301
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid
CID 61407165
6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 81438512

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid (CID 114404730) is 6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(N2CCCCCC2CO)n1.
What is the InChIKey of 6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid?
The InChIKey is LVCMIBMZFBZGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-8-9-4-2-1-3-7-15(9)12-11(16(20)21)6-5-10(14-12)13(18)19/h5-6,9,17H,1-4,7-8H2,(H,18,19).
What are the key properties of 6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid?
6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).