2-benzyl-3-hydroxypropanenitrile

C10H11NO — CID 56828905

IUPAC2-benzyl-3-hydroxypropanenitrile
SMILESN#CC(CO)Cc1ccccc1
InChIInChI=1S/C10H11NO/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10,12H,6,8H2
InChIKeySHUVNTUSGZCKAQ-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.36
Rot. Bonds3

About 2-benzyl-3-hydroxypropanenitrile

2-benzyl-3-hydroxypropanenitrile (PubChem CID 56828905) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-benzyl-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-benzyl-3-hydroxypropanenitrile
PubChem CID56828905
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-benzyl-3-hydroxypropanenitrile
SMILESN#CC(CO)Cc1ccccc1
InChIInChI=1S/C10H11NO/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10,12H,6,8H2
InChIKeySHUVNTUSGZCKAQ-UHFFFAOYSA-N
XLogP1.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-hydroxypropanenitrile?
The IUPAC name of 2-benzyl-3-hydroxypropanenitrile (CID 56828905) is 2-benzyl-3-hydroxypropanenitrile.
What is the SMILES notation for 2-benzyl-3-hydroxypropanenitrile?
The canonical SMILES for 2-benzyl-3-hydroxypropanenitrile is N#CC(CO)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-hydroxypropanenitrile?
The InChIKey is SHUVNTUSGZCKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10,12H,6,8H2.
What are the key properties of 2-benzyl-3-hydroxypropanenitrile?
2-benzyl-3-hydroxypropanenitrile has a molecular weight of 161.20 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-hydroxypropanenitrile is sourced from PubChem (CID 56828905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).