2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C11H17NO2 — CID 130513961

IUPAC2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(O)C(C)C1(C#N)CC2CCC1O2
InChIInChI=1S/C11H17NO2/c1-7(8(2)13)11(6-12)5-9-3-4-10(11)14-9/h7-10,13H,3-5H2,1-2H3
InChIKeyALLVEKAXGHBXQM-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.46
Rot. Bonds2

About 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 130513961) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID130513961
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(O)C(C)C1(C#N)CC2CCC1O2
InChIInChI=1S/C11H17NO2/c1-7(8(2)13)11(6-12)5-9-3-4-10(11)14-9/h7-10,13H,3-5H2,1-2H3
InChIKeyALLVEKAXGHBXQM-UHFFFAOYSA-N
XLogP1.46
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 130513961) is 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CC(O)C(C)C1(C#N)CC2CCC1O2.
What is the InChIKey of 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is ALLVEKAXGHBXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-7(8(2)13)11(6-12)5-9-3-4-10(11)14-9/h7-10,13H,3-5H2,1-2H3.
What are the key properties of 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 195.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 130513961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).