2-(2-adamantylidene)propanenitrile

C13H17N — CID 21024473

IUPAC2-(2-adamantylidene)propanenitrile
SMILESCC(C#N)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H17N/c1-8(7-14)13-11-3-9-2-10(5-11)6-12(13)4-9/h9-12H,2-6H2,1H3/b13-8-
InChIKeyHOBYVTSXVMBBIT-JYRVWZFOSA-N
MW187.29 g/mol
LogP3.28
Rot. Bonds

About 2-(2-adamantylidene)propanenitrile

2-(2-adamantylidene)propanenitrile (PubChem CID 21024473) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-(2-adamantylidene)propanenitrile.

Molecular Properties

Compound Name2-(2-adamantylidene)propanenitrile
PubChem CID21024473
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-(2-adamantylidene)propanenitrile
SMILESCC(C#N)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H17N/c1-8(7-14)13-11-3-9-2-10(5-11)6-12(13)4-9/h9-12H,2-6H2,1H3/b13-8-
InChIKeyHOBYVTSXVMBBIT-JYRVWZFOSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.28
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)propanenitrile?
The IUPAC name of 2-(2-adamantylidene)propanenitrile (CID 21024473) is 2-(2-adamantylidene)propanenitrile.
What is the SMILES notation for 2-(2-adamantylidene)propanenitrile?
The canonical SMILES for 2-(2-adamantylidene)propanenitrile is CC(C#N)=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantylidene)propanenitrile?
The InChIKey is HOBYVTSXVMBBIT-JYRVWZFOSA-N. The full InChI is InChI=1S/C13H17N/c1-8(7-14)13-11-3-9-2-10(5-11)6-12(13)4-9/h9-12H,2-6H2,1H3/b13-8-.
What are the key properties of 2-(2-adamantylidene)propanenitrile?
2-(2-adamantylidene)propanenitrile has a molecular weight of 187.29 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylidene)propanenitrile is sourced from PubChem (CID 21024473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).