(3S)-3-hydroxy-3-phenylpropanenitrile

C9H9NO — CID 11084031

IUPAC(3S)-3-hydroxy-3-phenylpropanenitrile
SMILESN#CC[C@H](O)c1ccccc1
InChIInChI=1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2/t9-/m0/s1
InChIKeyHILDHWAXSORHRZ-VIFPVBQESA-N
MW147.18 g/mol
LogP1.63
Rot. Bonds2

About (3S)-3-hydroxy-3-phenylpropanenitrile

(3S)-3-hydroxy-3-phenylpropanenitrile (PubChem CID 11084031) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-phenylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-phenylpropanenitrile
PubChem CID11084031
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name(3S)-3-hydroxy-3-phenylpropanenitrile
SMILESN#CC[C@H](O)c1ccccc1
InChIInChI=1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2/t9-/m0/s1
InChIKeyHILDHWAXSORHRZ-VIFPVBQESA-N
XLogP1.63
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-phenylpropanenitrile?
The IUPAC name of (3S)-3-hydroxy-3-phenylpropanenitrile (CID 11084031) is (3S)-3-hydroxy-3-phenylpropanenitrile.
What is the SMILES notation for (3S)-3-hydroxy-3-phenylpropanenitrile?
The canonical SMILES for (3S)-3-hydroxy-3-phenylpropanenitrile is N#CC[C@H](O)c1ccccc1.
What is the InChIKey of (3S)-3-hydroxy-3-phenylpropanenitrile?
The InChIKey is HILDHWAXSORHRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2/t9-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-phenylpropanenitrile?
(3S)-3-hydroxy-3-phenylpropanenitrile has a molecular weight of 147.18 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-phenylpropanenitrile is sourced from PubChem (CID 11084031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).