3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile

C11H20N2O — CID 164645160

IUPAC3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile
SMILESCC(CC#N)N1CCCCC(CO)C1
InChIInChI=1S/C11H20N2O/c1-10(5-6-12)13-7-3-2-4-11(8-13)9-14/h10-11,14H,2-5,7-9H2,1H3
InChIKeyZXHYJZTXLUIMST-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.38
Rot. Bonds3

About 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile

3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile (PubChem CID 164645160) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile
PubChem CID164645160
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile
SMILESCC(CC#N)N1CCCCC(CO)C1
InChIInChI=1S/C11H20N2O/c1-10(5-6-12)13-7-3-2-4-11(8-13)9-14/h10-11,14H,2-5,7-9H2,1H3
InChIKeyZXHYJZTXLUIMST-UHFFFAOYSA-N
XLogP1.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile?
The IUPAC name of 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile (CID 164645160) is 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile.
What is the SMILES notation for 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile?
The canonical SMILES for 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile is CC(CC#N)N1CCCCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile?
The InChIKey is ZXHYJZTXLUIMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-10(5-6-12)13-7-3-2-4-11(8-13)9-14/h10-11,14H,2-5,7-9H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile?
3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile has a molecular weight of 196.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile is sourced from PubChem (CID 164645160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).