3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile

C13H17N3O — CID 116634705

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1N1CCCCCC1CO
InChIInChI=1S/C13H17N3O/c14-8-11-5-6-15-9-13(11)16-7-3-1-2-4-12(16)10-17/h5-6,9,12,17H,1-4,7,10H2
InChIKeyIIWMOBFYSPDQAW-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.69
Rot. Bonds2

About 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile

3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile (PubChem CID 116634705) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile
PubChem CID116634705
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1N1CCCCCC1CO
InChIInChI=1S/C13H17N3O/c14-8-11-5-6-15-9-13(11)16-7-3-1-2-4-12(16)10-17/h5-6,9,12,17H,1-4,7,10H2
InChIKeyIIWMOBFYSPDQAW-UHFFFAOYSA-N
XLogP1.69
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-(hydroxymethyl)-4-pyridinyl]azepan-2-yl]methanol
CID 116637094
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-4-carbonitrile
CID 102780843
3-amino-2-[2-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 82817295
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
[1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol
CID 103139323
[(2S)-1-pyridin-3-ylpiperidin-2-yl]methanol
CID 86336410
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
2-amino-5-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 68541631
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile
CID 116634711
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 115883813
[4-(2-ethylpiperidin-1-yl)-3-pyridinyl]methanol
CID 81239529

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile (CID 116634705) is 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile is N#Cc1ccncc1N1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile?
The InChIKey is IIWMOBFYSPDQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-8-11-5-6-15-9-13(11)16-7-3-1-2-4-12(16)10-17/h5-6,9,12,17H,1-4,7,10H2.
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile?
3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 116634705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).