2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile

C18H17NO2 — CID 86705813

IUPAC2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile
SMILESN#CC(O)C1CCc2cc(Oc3ccccc3)ccc2C1
InChIInChI=1S/C18H17NO2/c19-12-18(20)15-7-6-14-11-17(9-8-13(14)10-15)21-16-4-2-1-3-5-16/h1-5,8-9,11,15,18,20H,6-7,10H2
InChIKeyIWPDTJDNPCOHCT-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.47
Rot. Bonds3

About 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile

2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile (PubChem CID 86705813) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile
PubChem CID86705813
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile
SMILESN#CC(O)C1CCc2cc(Oc3ccccc3)ccc2C1
InChIInChI=1S/C18H17NO2/c19-12-18(20)15-7-6-14-11-17(9-8-13(14)10-15)21-16-4-2-1-3-5-16/h1-5,8-9,11,15,18,20H,6-7,10H2
InChIKeyIWPDTJDNPCOHCT-UHFFFAOYSA-N
XLogP3.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile?
The IUPAC name of 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile (CID 86705813) is 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile.
What is the SMILES notation for 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile?
The canonical SMILES for 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile is N#CC(O)C1CCc2cc(Oc3ccccc3)ccc2C1.
What is the InChIKey of 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile?
The InChIKey is IWPDTJDNPCOHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c19-12-18(20)15-7-6-14-11-17(9-8-13(14)10-15)21-16-4-2-1-3-5-16/h1-5,8-9,11,15,18,20H,6-7,10H2.
What are the key properties of 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile?
2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetonitrile is sourced from PubChem (CID 86705813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).