2-(2-adamantyl)acetonitrile

C12H17N — CID 12571472

IUPAC2-(2-adamantyl)acetonitrile
SMILESN#CCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H17N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1,3-7H2
InChIKeyVMOQPWKALNDRAR-UHFFFAOYSA-N
MW175.27 g/mol
LogP2.97
Rot. Bonds1

About 2-(2-adamantyl)acetonitrile

2-(2-adamantyl)acetonitrile (PubChem CID 12571472) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-(2-adamantyl)acetonitrile.

Molecular Properties

Compound Name2-(2-adamantyl)acetonitrile
PubChem CID12571472
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name2-(2-adamantyl)acetonitrile
SMILESN#CCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H17N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1,3-7H2
InChIKeyVMOQPWKALNDRAR-UHFFFAOYSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)acetonitrile?
The IUPAC name of 2-(2-adamantyl)acetonitrile (CID 12571472) is 2-(2-adamantyl)acetonitrile.
What is the SMILES notation for 2-(2-adamantyl)acetonitrile?
The canonical SMILES for 2-(2-adamantyl)acetonitrile is N#CCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)acetonitrile?
The InChIKey is VMOQPWKALNDRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1,3-7H2.
What are the key properties of 2-(2-adamantyl)acetonitrile?
2-(2-adamantyl)acetonitrile has a molecular weight of 175.27 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)acetonitrile is sourced from PubChem (CID 12571472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).