[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol

C12H18N4O3 — CID 116636858

IUPAC[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
SMILESNc1nc(N2CCCCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c13-12-10(16(18)19)5-6-11(14-12)15-7-3-1-2-4-9(15)8-17/h5-6,9,17H,1-4,7-8H2,(H2,13,14)
InChIKeyZFWXQTQOZLJWBY-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.31
Rot. Bonds3

About [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol

[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol (PubChem CID 116636858) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
PubChem CID116636858
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
SMILESNc1nc(N2CCCCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c13-12-10(16(18)19)5-6-11(14-12)15-7-3-1-2-4-9(15)8-17/h5-6,9,17H,1-4,7-8H2,(H2,13,14)
InChIKeyZFWXQTQOZLJWBY-UHFFFAOYSA-N
XLogP1.31
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.31
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

1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid
CID 79828132
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730
methyl 1-(6-amino-5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115538245
[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636978
[1-(2-amino-5-nitropyrimidin-4-yl)piperidin-2-yl]methanol
CID 114044486
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116640711
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
[1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 80794786
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
[1-(6-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methylurea
CID 75482703

Frequently Asked Questions

What is the IUPAC name of [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol?
The IUPAC name of [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol (CID 116636858) is [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol is Nc1nc(N2CCCCCC2CO)ccc1[N+](=O)[O-].
What is the InChIKey of [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol?
The InChIKey is ZFWXQTQOZLJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-12-10(16(18)19)5-6-11(14-12)15-7-3-1-2-4-9(15)8-17/h5-6,9,17H,1-4,7-8H2,(H2,13,14).
What are the key properties of [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol?
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol has a molecular weight of 266.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol is sourced from PubChem (CID 116636858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).