[(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate

C15H14N2O2 — CID 46242660

IUPAC[(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate
SMILESCC(=O)OC[C@H](CC#N)c1ccnc2ccccc12
InChIInChI=1S/C15H14N2O2/c1-11(18)19-10-12(6-8-16)13-7-9-17-15-5-3-2-4-14(13)15/h2-5,7,9,12H,6,10H2,1H3/t12-/m0/s1
InChIKeyXCFIFQYLXOKZDJ-LBPRGKRZSA-N
MW254.29 g/mol
LogP2.80
Rot. Bonds4

About [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate

[(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate (PubChem CID 46242660) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate
PubChem CID46242660
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name[(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate
SMILESCC(=O)OC[C@H](CC#N)c1ccnc2ccccc12
InChIInChI=1S/C15H14N2O2/c1-11(18)19-10-12(6-8-16)13-7-9-17-15-5-3-2-4-14(13)15/h2-5,7,9,12H,6,10H2,1H3/t12-/m0/s1
InChIKeyXCFIFQYLXOKZDJ-LBPRGKRZSA-N
XLogP2.80
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate?
The IUPAC name of [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate (CID 46242660) is [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate.
What is the SMILES notation for [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate?
The canonical SMILES for [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate is CC(=O)OC[C@H](CC#N)c1ccnc2ccccc12.
What is the InChIKey of [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate?
The InChIKey is XCFIFQYLXOKZDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-11(18)19-10-12(6-8-16)13-7-9-17-15-5-3-2-4-14(13)15/h2-5,7,9,12H,6,10H2,1H3/t12-/m0/s1.
What are the key properties of [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate?
[(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate has a molecular weight of 254.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-cyano-2-quinolin-4-ylpropyl] acetate is sourced from PubChem (CID 46242660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).