2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile

C14H19NO — CID 142034432

IUPAC2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile
SMILESCC1=CC(O)=CC(C)(C)C(C)=C1C(C)C#N
InChIInChI=1S/C14H19NO/c1-9-6-12(16)7-14(4,5)11(3)13(9)10(2)8-15/h6-7,10,16H,1-5H3
InChIKeyKTNIMELZBCCWKU-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.89
Rot. Bonds1

About 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile

2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile (PubChem CID 142034432) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile
PubChem CID142034432
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile
SMILESCC1=CC(O)=CC(C)(C)C(C)=C1C(C)C#N
InChIInChI=1S/C14H19NO/c1-9-6-12(16)7-14(4,5)11(3)13(9)10(2)8-15/h6-7,10,16H,1-5H3
InChIKeyKTNIMELZBCCWKU-UHFFFAOYSA-N
XLogP3.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile?
The IUPAC name of 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile (CID 142034432) is 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile.
What is the SMILES notation for 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile?
The canonical SMILES for 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile is CC1=CC(O)=CC(C)(C)C(C)=C1C(C)C#N.
What is the InChIKey of 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile?
The InChIKey is KTNIMELZBCCWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-9-6-12(16)7-14(4,5)11(3)13(9)10(2)8-15/h6-7,10,16H,1-5H3.
What are the key properties of 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile?
2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile is sourced from PubChem (CID 142034432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).