2-(2-adamantylidene)acetonitrile

C12H15N — CID 5305344

IUPAC2-(2-adamantylidene)acetonitrile
SMILESN#CC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H15N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h1,8-11H,3-7H2/b12-1-
InChIKeyNHZXMVAENZWIOM-VIJZIMQTSA-N
MW173.26 g/mol
LogP2.89
Rot. Bonds

About 2-(2-adamantylidene)acetonitrile

2-(2-adamantylidene)acetonitrile (PubChem CID 5305344) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-(2-adamantylidene)acetonitrile.

Molecular Properties

Compound Name2-(2-adamantylidene)acetonitrile
PubChem CID5305344
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-(2-adamantylidene)acetonitrile
SMILESN#CC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H15N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h1,8-11H,3-7H2/b12-1-
InChIKeyNHZXMVAENZWIOM-VIJZIMQTSA-N
XLogP2.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-adamantylidene)acetonitrile?
The IUPAC name of 2-(2-adamantylidene)acetonitrile (CID 5305344) is 2-(2-adamantylidene)acetonitrile.
What is the SMILES notation for 2-(2-adamantylidene)acetonitrile?
The canonical SMILES for 2-(2-adamantylidene)acetonitrile is N#CC=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantylidene)acetonitrile?
The InChIKey is NHZXMVAENZWIOM-VIJZIMQTSA-N. The full InChI is InChI=1S/C12H15N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h1,8-11H,3-7H2/b12-1-.
What are the key properties of 2-(2-adamantylidene)acetonitrile?
2-(2-adamantylidene)acetonitrile has a molecular weight of 173.26 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylidene)acetonitrile is sourced from PubChem (CID 5305344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).