(3-cyano-1-adamantyl) acetate

C13H17NO2 — CID 2834554

IUPAC(3-cyano-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C13H17NO2/c1-9(15)16-13-5-10-2-11(6-13)4-12(3-10,7-13)8-14/h10-11H,2-7H2,1H3
InChIKeyQSROKNDYZRZCLD-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.41
Rot. Bonds1

About (3-cyano-1-adamantyl) acetate

(3-cyano-1-adamantyl) acetate (PubChem CID 2834554) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3-cyano-1-adamantyl) acetate.

Molecular Properties

Compound Name(3-cyano-1-adamantyl) acetate
PubChem CID2834554
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3-cyano-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C13H17NO2/c1-9(15)16-13-5-10-2-11(6-13)4-12(3-10,7-13)8-14/h10-11H,2-7H2,1H3
InChIKeyQSROKNDYZRZCLD-UHFFFAOYSA-N
XLogP2.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-1-adamantyl) acetate?
The IUPAC name of (3-cyano-1-adamantyl) acetate (CID 2834554) is (3-cyano-1-adamantyl) acetate.
What is the SMILES notation for (3-cyano-1-adamantyl) acetate?
The canonical SMILES for (3-cyano-1-adamantyl) acetate is CC(=O)OC12CC3CC(CC(C#N)(C3)C1)C2.
What is the InChIKey of (3-cyano-1-adamantyl) acetate?
The InChIKey is QSROKNDYZRZCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(15)16-13-5-10-2-11(6-13)4-12(3-10,7-13)8-14/h10-11H,2-7H2,1H3.
What are the key properties of (3-cyano-1-adamantyl) acetate?
(3-cyano-1-adamantyl) acetate has a molecular weight of 219.28 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-1-adamantyl) acetate is sourced from PubChem (CID 2834554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).