3-hydroxy-3-pyrimidin-4-ylpropanenitrile

C7H7N3O — CID 79118235

IUPAC3-hydroxy-3-pyrimidin-4-ylpropanenitrile
SMILESN#CCC(O)c1ccncn1
InChIInChI=1S/C7H7N3O/c8-3-1-7(11)6-2-4-9-5-10-6/h2,4-5,7,11H,1H2
InChIKeyKDRCWMYHPDBAKI-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.42
Rot. Bonds2

About 3-hydroxy-3-pyrimidin-4-ylpropanenitrile

3-hydroxy-3-pyrimidin-4-ylpropanenitrile (PubChem CID 79118235) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-hydroxy-3-pyrimidin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-pyrimidin-4-ylpropanenitrile
PubChem CID79118235
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name3-hydroxy-3-pyrimidin-4-ylpropanenitrile
SMILESN#CCC(O)c1ccncn1
InChIInChI=1S/C7H7N3O/c8-3-1-7(11)6-2-4-9-5-10-6/h2,4-5,7,11H,1H2
InChIKeyKDRCWMYHPDBAKI-UHFFFAOYSA-N
XLogP0.42
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-pyrimidin-4-ylpropanenitrile?
The IUPAC name of 3-hydroxy-3-pyrimidin-4-ylpropanenitrile (CID 79118235) is 3-hydroxy-3-pyrimidin-4-ylpropanenitrile.
What is the SMILES notation for 3-hydroxy-3-pyrimidin-4-ylpropanenitrile?
The canonical SMILES for 3-hydroxy-3-pyrimidin-4-ylpropanenitrile is N#CCC(O)c1ccncn1.
What is the InChIKey of 3-hydroxy-3-pyrimidin-4-ylpropanenitrile?
The InChIKey is KDRCWMYHPDBAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c8-3-1-7(11)6-2-4-9-5-10-6/h2,4-5,7,11H,1H2.
What are the key properties of 3-hydroxy-3-pyrimidin-4-ylpropanenitrile?
3-hydroxy-3-pyrimidin-4-ylpropanenitrile has a molecular weight of 149.15 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-pyrimidin-4-ylpropanenitrile is sourced from PubChem (CID 79118235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).