2-(cyanomethyl)adamantane-2-carbonitrile

C13H16N2 — CID 2732986

IUPAC2-(cyanomethyl)adamantane-2-carbonitrile
SMILESN#CCC1(C#N)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H16N2/c14-2-1-13(8-15)11-4-9-3-10(6-11)7-12(13)5-9/h9-12H,1,3-7H2
InChIKeyFSEQXQLEGFWHES-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.87
Rot. Bonds1

About 2-(cyanomethyl)adamantane-2-carbonitrile

2-(cyanomethyl)adamantane-2-carbonitrile (PubChem CID 2732986) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(cyanomethyl)adamantane-2-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)adamantane-2-carbonitrile
PubChem CID2732986
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-(cyanomethyl)adamantane-2-carbonitrile
SMILESN#CCC1(C#N)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H16N2/c14-2-1-13(8-15)11-4-9-3-10(6-11)7-12(13)5-9/h9-12H,1,3-7H2
InChIKeyFSEQXQLEGFWHES-UHFFFAOYSA-N
XLogP2.87
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)adamantane-2-carbonitrile?
The IUPAC name of 2-(cyanomethyl)adamantane-2-carbonitrile (CID 2732986) is 2-(cyanomethyl)adamantane-2-carbonitrile.
What is the SMILES notation for 2-(cyanomethyl)adamantane-2-carbonitrile?
The canonical SMILES for 2-(cyanomethyl)adamantane-2-carbonitrile is N#CCC1(C#N)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(cyanomethyl)adamantane-2-carbonitrile?
The InChIKey is FSEQXQLEGFWHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c14-2-1-13(8-15)11-4-9-3-10(6-11)7-12(13)5-9/h9-12H,1,3-7H2.
What are the key properties of 2-(cyanomethyl)adamantane-2-carbonitrile?
2-(cyanomethyl)adamantane-2-carbonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)adamantane-2-carbonitrile is sourced from PubChem (CID 2732986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).