3-(3,5-dihydroxyphenyl)propanenitrile

C9H9NO2 — CID 131075643

IUPAC3-(3,5-dihydroxyphenyl)propanenitrile
SMILESN#CCCc1cc(O)cc(O)c1
InChIInChI=1S/C9H9NO2/c10-3-1-2-7-4-8(11)6-9(12)5-7/h4-6,11-12H,1-2H2
InChIKeyUFJWZFBDRAFGPA-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.55
Rot. Bonds2

About 3-(3,5-dihydroxyphenyl)propanenitrile

3-(3,5-dihydroxyphenyl)propanenitrile (PubChem CID 131075643) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-(3,5-dihydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3,5-dihydroxyphenyl)propanenitrile
PubChem CID131075643
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-(3,5-dihydroxyphenyl)propanenitrile
SMILESN#CCCc1cc(O)cc(O)c1
InChIInChI=1S/C9H9NO2/c10-3-1-2-7-4-8(11)6-9(12)5-7/h4-6,11-12H,1-2H2
InChIKeyUFJWZFBDRAFGPA-UHFFFAOYSA-N
XLogP1.55
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydroxyphenyl)propanenitrile?
The IUPAC name of 3-(3,5-dihydroxyphenyl)propanenitrile (CID 131075643) is 3-(3,5-dihydroxyphenyl)propanenitrile.
What is the SMILES notation for 3-(3,5-dihydroxyphenyl)propanenitrile?
The canonical SMILES for 3-(3,5-dihydroxyphenyl)propanenitrile is N#CCCc1cc(O)cc(O)c1.
What is the InChIKey of 3-(3,5-dihydroxyphenyl)propanenitrile?
The InChIKey is UFJWZFBDRAFGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-3-1-2-7-4-8(11)6-9(12)5-7/h4-6,11-12H,1-2H2.
What are the key properties of 3-(3,5-dihydroxyphenyl)propanenitrile?
3-(3,5-dihydroxyphenyl)propanenitrile has a molecular weight of 163.18 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydroxyphenyl)propanenitrile is sourced from PubChem (CID 131075643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).