[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol

C13H19N3O4 — CID 116636978

IUPAC[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
SMILESCOc1ccc([N+](=O)[O-])c(N2CCCCCC2CO)n1
InChIInChI=1S/C13H19N3O4/c1-20-12-7-6-11(16(18)19)13(14-12)15-8-4-2-3-5-10(15)9-17/h6-7,10,17H,2-5,8-9H2,1H3
InChIKeyYISNLHLFPSFOQO-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.74
Rot. Bonds4

About [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol

[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol (PubChem CID 116636978) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
PubChem CID116636978
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
SMILESCOc1ccc([N+](=O)[O-])c(N2CCCCCC2CO)n1
InChIInChI=1S/C13H19N3O4/c1-20-12-7-6-11(16(18)19)13(14-12)15-8-4-2-3-5-10(15)9-17/h6-7,10,17H,2-5,8-9H2,1H3
InChIKeyYISNLHLFPSFOQO-UHFFFAOYSA-N
XLogP1.74
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
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-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730
[1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 80794786
[1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-2-yl]methanamine
CID 103442387
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858
[1-(2-amino-5-nitropyrimidin-4-yl)piperidin-2-yl]methanol
CID 114044486
[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116636958
2-[1-(6-hydrazinyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanol
CID 80928301
[1-(6-methoxy-2-pyridinyl)piperidin-2-yl]methanol
CID 63590971
1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 2826405
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
N-methyl-2-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine
CID 81136054

Frequently Asked Questions

What is the IUPAC name of [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol?
The IUPAC name of [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol (CID 116636978) is [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol is COc1ccc([N+](=O)[O-])c(N2CCCCCC2CO)n1.
What is the InChIKey of [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol?
The InChIKey is YISNLHLFPSFOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-12-7-6-11(16(18)19)13(14-12)15-8-4-2-3-5-10(15)9-17/h6-7,10,17H,2-5,8-9H2,1H3.
What are the key properties of [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol?
[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol has a molecular weight of 281.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol is sourced from PubChem (CID 116636978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).