3-(2,4,6-trihydroxyphenyl)propanenitrile

C9H9NO3 — CID 130034058

IUPAC3-(2,4,6-trihydroxyphenyl)propanenitrile
SMILESN#CCCc1c(O)cc(O)cc1O
InChIInChI=1S/C9H9NO3/c10-3-1-2-7-8(12)4-6(11)5-9(7)13/h4-5,11-13H,1-2H2
InChIKeyWHPBZZWFYOZTKU-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.26
Rot. Bonds2

About 3-(2,4,6-trihydroxyphenyl)propanenitrile

3-(2,4,6-trihydroxyphenyl)propanenitrile (PubChem CID 130034058) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-(2,4,6-trihydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2,4,6-trihydroxyphenyl)propanenitrile
PubChem CID130034058
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name3-(2,4,6-trihydroxyphenyl)propanenitrile
SMILESN#CCCc1c(O)cc(O)cc1O
InChIInChI=1S/C9H9NO3/c10-3-1-2-7-8(12)4-6(11)5-9(7)13/h4-5,11-13H,1-2H2
InChIKeyWHPBZZWFYOZTKU-UHFFFAOYSA-N
XLogP1.26
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,4,6-trihydroxyphenyl)ethyl]benzene-1,3,5-triol
CID 90416964
3-(3,5-dihydroxyphenyl)propanenitrile
CID 131075643
2-propylbenzene-1,3,5-triol
CID 13411724
3-(5-fluoro-2-hydroxyphenyl)propanenitrile
CID 130883570
2-[2-(4-hydroxyphenyl)ethyl]benzene-1,3,5-triol
CID 163472366
3-(2-hydroxy-5-methoxyphenyl)propanenitrile
CID 130773609
1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one
CID 156637989
3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile
CID 84778473
3-anthracen-9-ylpropanenitrile
CID 14069397
3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile
CID 84775492
2-(6-methylheptyl)benzene-1,3,5-triol
CID 22165808
2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657237

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trihydroxyphenyl)propanenitrile?
The IUPAC name of 3-(2,4,6-trihydroxyphenyl)propanenitrile (CID 130034058) is 3-(2,4,6-trihydroxyphenyl)propanenitrile.
What is the SMILES notation for 3-(2,4,6-trihydroxyphenyl)propanenitrile?
The canonical SMILES for 3-(2,4,6-trihydroxyphenyl)propanenitrile is N#CCCc1c(O)cc(O)cc1O.
What is the InChIKey of 3-(2,4,6-trihydroxyphenyl)propanenitrile?
The InChIKey is WHPBZZWFYOZTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c10-3-1-2-7-8(12)4-6(11)5-9(7)13/h4-5,11-13H,1-2H2.
What are the key properties of 3-(2,4,6-trihydroxyphenyl)propanenitrile?
3-(2,4,6-trihydroxyphenyl)propanenitrile has a molecular weight of 179.17 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trihydroxyphenyl)propanenitrile is sourced from PubChem (CID 130034058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).