3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile

C16H15NO2 — CID 70587645

IUPAC3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile
SMILESCc1c(Oc2ccccc2)cccc1C(O)CC#N
InChIInChI=1S/C16H15NO2/c1-12-14(15(18)10-11-17)8-5-9-16(12)19-13-6-3-2-4-7-13/h2-9,15,18H,10H2,1H3
InChIKeyOHEHUMIWZWGHCS-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.73
Rot. Bonds4

About 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile

3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile (PubChem CID 70587645) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile
PubChem CID70587645
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile
SMILESCc1c(Oc2ccccc2)cccc1C(O)CC#N
InChIInChI=1S/C16H15NO2/c1-12-14(15(18)10-11-17)8-5-9-16(12)19-13-6-3-2-4-7-13/h2-9,15,18H,10H2,1H3
InChIKeyOHEHUMIWZWGHCS-UHFFFAOYSA-N
XLogP3.73
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile?
The IUPAC name of 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile (CID 70587645) is 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile.
What is the SMILES notation for 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile?
The canonical SMILES for 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile is Cc1c(Oc2ccccc2)cccc1C(O)CC#N.
What is the InChIKey of 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile?
The InChIKey is OHEHUMIWZWGHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-12-14(15(18)10-11-17)8-5-9-16(12)19-13-6-3-2-4-7-13/h2-9,15,18H,10H2,1H3.
What are the key properties of 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile?
3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile has a molecular weight of 253.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile is sourced from PubChem (CID 70587645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).