3-acetyladamantane-1-carbonitrile

C13H17NO — CID 15744497

IUPAC3-acetyladamantane-1-carbonitrile
SMILESCC(=O)C12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C13H17NO/c1-9(15)13-5-10-2-11(6-13)4-12(3-10,7-13)8-14/h10-11H,2-7H2,1H3
InChIKeySHQRBTADZWTECJ-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.69
Rot. Bonds1

About 3-acetyladamantane-1-carbonitrile

3-acetyladamantane-1-carbonitrile (PubChem CID 15744497) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-acetyladamantane-1-carbonitrile.

Molecular Properties

Compound Name3-acetyladamantane-1-carbonitrile
PubChem CID15744497
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-acetyladamantane-1-carbonitrile
SMILESCC(=O)C12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C13H17NO/c1-9(15)13-5-10-2-11(6-13)4-12(3-10,7-13)8-14/h10-11H,2-7H2,1H3
InChIKeySHQRBTADZWTECJ-UHFFFAOYSA-N
XLogP2.69
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68909050
3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid
CID 68908888
methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate
CID 140644663
6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile
CID 91294602
N-ethyl-3-ethynyladamantane-1-carboxamide
CID 89328276
acetic acid;adamantane-1-carboxylic acid
CID 67530595
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797
3-ethyladamantane-1-carbonyl chloride
CID 15048836
3-aminoadamantane-1-carboxamide
CID 67083536
4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane
CID 166099780

Frequently Asked Questions

What is the IUPAC name of 3-acetyladamantane-1-carbonitrile?
The IUPAC name of 3-acetyladamantane-1-carbonitrile (CID 15744497) is 3-acetyladamantane-1-carbonitrile.
What is the SMILES notation for 3-acetyladamantane-1-carbonitrile?
The canonical SMILES for 3-acetyladamantane-1-carbonitrile is CC(=O)C12CC3CC(CC(C#N)(C3)C1)C2.
What is the InChIKey of 3-acetyladamantane-1-carbonitrile?
The InChIKey is SHQRBTADZWTECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9(15)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-acetyladamantane-1-carbonitrile?
3-acetyladamantane-1-carbonitrile has a molecular weight of 203.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyladamantane-1-carbonitrile is sourced from PubChem (CID 15744497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).