3-hydroxy-3-methylbutanenitrile

C5H9NO — CID 4568795

IUPAC3-hydroxy-3-methylbutanenitrile
SMILESCC(C)(O)CC#N
InChIInChI=1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3
InChIKeyCWPMDJFBWQJRGT-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.67
Rot. Bonds1

About 3-hydroxy-3-methylbutanenitrile

3-hydroxy-3-methylbutanenitrile (PubChem CID 4568795) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 3-hydroxy-3-methylbutanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-methylbutanenitrile
PubChem CID4568795
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name3-hydroxy-3-methylbutanenitrile
SMILESCC(C)(O)CC#N
InChIInChI=1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3
InChIKeyCWPMDJFBWQJRGT-UHFFFAOYSA-N
XLogP0.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylbutanenitrile?
The IUPAC name of 3-hydroxy-3-methylbutanenitrile (CID 4568795) is 3-hydroxy-3-methylbutanenitrile.
What is the SMILES notation for 3-hydroxy-3-methylbutanenitrile?
The canonical SMILES for 3-hydroxy-3-methylbutanenitrile is CC(C)(O)CC#N.
What is the InChIKey of 3-hydroxy-3-methylbutanenitrile?
The InChIKey is CWPMDJFBWQJRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3.
What are the key properties of 3-hydroxy-3-methylbutanenitrile?
3-hydroxy-3-methylbutanenitrile has a molecular weight of 99.13 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylbutanenitrile is sourced from PubChem (CID 4568795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).