3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile

C15H19N — CID 116791096

IUPAC3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile
SMILESCC12CC3CC(C)(C1)CC(C#CC#N)(C3)C2
InChIInChI=1S/C15H19N/c1-13-6-12-7-14(2,9-13)11-15(8-12,10-13)4-3-5-16/h12H,6-11H2,1-2H3
InChIKeyZYXZVFOCGFAZLM-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.51
Rot. Bonds

About 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile

3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile (PubChem CID 116791096) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile
PubChem CID116791096
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile
SMILESCC12CC3CC(C)(C1)CC(C#CC#N)(C3)C2
InChIInChI=1S/C15H19N/c1-13-6-12-7-14(2,9-13)11-15(8-12,10-13)4-3-5-16/h12H,6-11H2,1-2H3
InChIKeyZYXZVFOCGFAZLM-UHFFFAOYSA-N
XLogP3.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile?
The IUPAC name of 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile (CID 116791096) is 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile?
The canonical SMILES for 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile is CC12CC3CC(C)(C1)CC(C#CC#N)(C3)C2.
What is the InChIKey of 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile?
The InChIKey is ZYXZVFOCGFAZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N/c1-13-6-12-7-14(2,9-13)11-15(8-12,10-13)4-3-5-16/h12H,6-11H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile?
3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile has a molecular weight of 213.32 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile is sourced from PubChem (CID 116791096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).