2-(2-adamantylidene)propanedinitrile

C13H14N2 — CID 607730

IUPAC2-(2-adamantylidene)propanedinitrile
SMILESN#CC(C#N)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H14N2/c14-6-12(7-15)13-10-2-8-1-9(4-10)5-11(13)3-8/h8-11H,1-5H2
InChIKeyDSOOBHNPRSXTEG-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.79
Rot. Bonds

About 2-(2-adamantylidene)propanedinitrile

2-(2-adamantylidene)propanedinitrile (PubChem CID 607730) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(2-adamantylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-adamantylidene)propanedinitrile
PubChem CID607730
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-(2-adamantylidene)propanedinitrile
SMILESN#CC(C#N)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H14N2/c14-6-12(7-15)13-10-2-8-1-9(4-10)5-11(13)3-8/h8-11H,1-5H2
InChIKeyDSOOBHNPRSXTEG-UHFFFAOYSA-N
XLogP2.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
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-(2-adamantylidene)propanedinitrile?
The IUPAC name of 2-(2-adamantylidene)propanedinitrile (CID 607730) is 2-(2-adamantylidene)propanedinitrile.
What is the SMILES notation for 2-(2-adamantylidene)propanedinitrile?
The canonical SMILES for 2-(2-adamantylidene)propanedinitrile is N#CC(C#N)=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantylidene)propanedinitrile?
The InChIKey is DSOOBHNPRSXTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c14-6-12(7-15)13-10-2-8-1-9(4-10)5-11(13)3-8/h8-11H,1-5H2.
What are the key properties of 2-(2-adamantylidene)propanedinitrile?
2-(2-adamantylidene)propanedinitrile has a molecular weight of 198.27 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylidene)propanedinitrile is sourced from PubChem (CID 607730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).