2-(5-hydroxy-2-adamantylidene)acetonitrile

C12H15NO — CID 4690503

IUPAC2-(5-hydroxy-2-adamantylidene)acetonitrile
SMILESN#CC=C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C12H15NO/c13-2-1-11-9-3-8-4-10(11)7-12(14,5-8)6-9/h1,8-10,14H,3-7H2/b11-1-
InChIKeyQSHMGOLQXVHAGS-TYULJFPZSA-N
MW189.26 g/mol
LogP2.01
Rot. Bonds

About 2-(5-hydroxy-2-adamantylidene)acetonitrile

2-(5-hydroxy-2-adamantylidene)acetonitrile (PubChem CID 4690503) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(5-hydroxy-2-adamantylidene)acetonitrile.

Molecular Properties

Compound Name2-(5-hydroxy-2-adamantylidene)acetonitrile
PubChem CID4690503
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(5-hydroxy-2-adamantylidene)acetonitrile
SMILESN#CC=C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C12H15NO/c13-2-1-11-9-3-8-4-10(11)7-12(14,5-8)6-9/h1,8-10,14H,3-7H2/b11-1-
InChIKeyQSHMGOLQXVHAGS-TYULJFPZSA-N
XLogP2.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-adamantylidene)acetonitrile?
The IUPAC name of 2-(5-hydroxy-2-adamantylidene)acetonitrile (CID 4690503) is 2-(5-hydroxy-2-adamantylidene)acetonitrile.
What is the SMILES notation for 2-(5-hydroxy-2-adamantylidene)acetonitrile?
The canonical SMILES for 2-(5-hydroxy-2-adamantylidene)acetonitrile is N#CC=C1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-(5-hydroxy-2-adamantylidene)acetonitrile?
The InChIKey is QSHMGOLQXVHAGS-TYULJFPZSA-N. The full InChI is InChI=1S/C12H15NO/c13-2-1-11-9-3-8-4-10(11)7-12(14,5-8)6-9/h1,8-10,14H,3-7H2/b11-1-.
What are the key properties of 2-(5-hydroxy-2-adamantylidene)acetonitrile?
2-(5-hydroxy-2-adamantylidene)acetonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-adamantylidene)acetonitrile is sourced from PubChem (CID 4690503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).