2-[hydroxy(oxolan-2-yl)methyl]butanenitrile

C9H15NO2 — CID 82836919

IUPAC2-[hydroxy(oxolan-2-yl)methyl]butanenitrile
SMILESCCC(C#N)C(O)C1CCCO1
InChIInChI=1S/C9H15NO2/c1-2-7(6-10)9(11)8-4-3-5-12-8/h7-9,11H,2-5H2,1H3
InChIKeyXKARCBPIMSNBFR-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.08
Rot. Bonds3

About 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile

2-[hydroxy(oxolan-2-yl)methyl]butanenitrile (PubChem CID 82836919) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[hydroxy(oxolan-2-yl)methyl]butanenitrile
PubChem CID82836919
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-[hydroxy(oxolan-2-yl)methyl]butanenitrile
SMILESCCC(C#N)C(O)C1CCCO1
InChIInChI=1S/C9H15NO2/c1-2-7(6-10)9(11)8-4-3-5-12-8/h7-9,11H,2-5H2,1H3
InChIKeyXKARCBPIMSNBFR-UHFFFAOYSA-N
XLogP1.08
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile?
The IUPAC name of 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile (CID 82836919) is 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile.
What is the SMILES notation for 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile?
The canonical SMILES for 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile is CCC(C#N)C(O)C1CCCO1.
What is the InChIKey of 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile?
The InChIKey is XKARCBPIMSNBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-7(6-10)9(11)8-4-3-5-12-8/h7-9,11H,2-5H2,1H3.
What are the key properties of 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile?
2-[hydroxy(oxolan-2-yl)methyl]butanenitrile has a molecular weight of 169.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(oxolan-2-yl)methyl]butanenitrile is sourced from PubChem (CID 82836919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).