3-hydroxy-3-pyridin-3-ylbutanenitrile

C9H10N2O — CID 165356102

IUPAC3-hydroxy-3-pyridin-3-ylbutanenitrile
SMILESCC(O)(CC#N)c1cccnc1
InChIInChI=1S/C9H10N2O/c1-9(12,4-5-10)8-3-2-6-11-7-8/h2-3,6-7,12H,4H2,1H3
InChIKeyXYWJPNUXXUIHGV-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.20
Rot. Bonds2

About 3-hydroxy-3-pyridin-3-ylbutanenitrile

3-hydroxy-3-pyridin-3-ylbutanenitrile (PubChem CID 165356102) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-hydroxy-3-pyridin-3-ylbutanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-pyridin-3-ylbutanenitrile
PubChem CID165356102
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name3-hydroxy-3-pyridin-3-ylbutanenitrile
SMILESCC(O)(CC#N)c1cccnc1
InChIInChI=1S/C9H10N2O/c1-9(12,4-5-10)8-3-2-6-11-7-8/h2-3,6-7,12H,4H2,1H3
InChIKeyXYWJPNUXXUIHGV-UHFFFAOYSA-N
XLogP1.20
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
1-fluoro-2-pyridin-3-ylpropan-2-ol
CID 89407695
1-(4-tert-butylphenyl)-2-pyridin-3-ylpropan-2-ol
CID 13120935
2,4-dimethyl-4-pyridin-3-ylpentan-2-ol
CID 145044151
2-pyridin-3-ylhex-5-en-2-ol
CID 15642446
2-propyl-2-pyridin-3-ylpentanenitrile
CID 80522522
tripyridin-3-ylmethanol
CID 177395677
2-methyl-2-pyridin-3-ylpropane-1,3-diol
CID 130130273
2-cyano-N-(2-methyl-2-pyridin-3-ylpropyl)acetamide
CID 115173451
1,1,1-trifluoro-2-pyridin-3-ylpropan-2-ol
CID 2748409
3-methyl-2-pyridin-3-ylbutan-2-ol
CID 58641587
(2R)-1,1,1-trifluoro-2-pyridin-3-ylpropan-2-ol
CID 7053126

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-pyridin-3-ylbutanenitrile?
The IUPAC name of 3-hydroxy-3-pyridin-3-ylbutanenitrile (CID 165356102) is 3-hydroxy-3-pyridin-3-ylbutanenitrile.
What is the SMILES notation for 3-hydroxy-3-pyridin-3-ylbutanenitrile?
The canonical SMILES for 3-hydroxy-3-pyridin-3-ylbutanenitrile is CC(O)(CC#N)c1cccnc1.
What is the InChIKey of 3-hydroxy-3-pyridin-3-ylbutanenitrile?
The InChIKey is XYWJPNUXXUIHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-9(12,4-5-10)8-3-2-6-11-7-8/h2-3,6-7,12H,4H2,1H3.
What are the key properties of 3-hydroxy-3-pyridin-3-ylbutanenitrile?
3-hydroxy-3-pyridin-3-ylbutanenitrile has a molecular weight of 162.19 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-pyridin-3-ylbutanenitrile is sourced from PubChem (CID 165356102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).