3-(3-methyl-1-adamantyl)prop-2-ynenitrile

C14H17N — CID 116791014

IUPAC3-(3-methyl-1-adamantyl)prop-2-ynenitrile
SMILESCC12CC3CC(C1)CC(C#CC#N)(C3)C2
InChIInChI=1S/C14H17N/c1-13-6-11-5-12(7-13)9-14(8-11,10-13)3-2-4-15/h11-12H,5-10H2,1H3
InChIKeyXTHDZBJVFNMUGP-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.12
Rot. Bonds

About 3-(3-methyl-1-adamantyl)prop-2-ynenitrile

3-(3-methyl-1-adamantyl)prop-2-ynenitrile (PubChem CID 116791014) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 3-(3-methyl-1-adamantyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(3-methyl-1-adamantyl)prop-2-ynenitrile
PubChem CID116791014
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name3-(3-methyl-1-adamantyl)prop-2-ynenitrile
SMILESCC12CC3CC(C1)CC(C#CC#N)(C3)C2
InChIInChI=1S/C14H17N/c1-13-6-11-5-12(7-13)9-14(8-11,10-13)3-2-4-15/h11-12H,5-10H2,1H3
InChIKeyXTHDZBJVFNMUGP-UHFFFAOYSA-N
XLogP3.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.12
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-methyl-1-adamantyl)prop-2-ynenitrile?
The IUPAC name of 3-(3-methyl-1-adamantyl)prop-2-ynenitrile (CID 116791014) is 3-(3-methyl-1-adamantyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(3-methyl-1-adamantyl)prop-2-ynenitrile?
The canonical SMILES for 3-(3-methyl-1-adamantyl)prop-2-ynenitrile is CC12CC3CC(C1)CC(C#CC#N)(C3)C2.
What is the InChIKey of 3-(3-methyl-1-adamantyl)prop-2-ynenitrile?
The InChIKey is XTHDZBJVFNMUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-13-6-11-5-12(7-13)9-14(8-11,10-13)3-2-4-15/h11-12H,5-10H2,1H3.
What are the key properties of 3-(3-methyl-1-adamantyl)prop-2-ynenitrile?
3-(3-methyl-1-adamantyl)prop-2-ynenitrile has a molecular weight of 199.30 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-adamantyl)prop-2-ynenitrile is sourced from PubChem (CID 116791014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).