3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile

C14H15NO2 — CID 15131085

IUPAC3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile
SMILESCOc1cccc2c1CC(=O)C(CCC#N)C2
InChIInChI=1S/C14H15NO2/c1-17-14-6-2-4-10-8-11(5-3-7-15)13(16)9-12(10)14/h2,4,6,11H,3,5,8-9H2,1H3
InChIKeyWKDOLFGAMCTECA-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.28
Rot. Bonds3

About 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile

3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile (PubChem CID 15131085) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile
PubChem CID15131085
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile
SMILESCOc1cccc2c1CC(=O)C(CCC#N)C2
InChIInChI=1S/C14H15NO2/c1-17-14-6-2-4-10-8-11(5-3-7-15)13(16)9-12(10)14/h2,4,6,11H,3,5,8-9H2,1H3
InChIKeyWKDOLFGAMCTECA-UHFFFAOYSA-N
XLogP2.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile?
The IUPAC name of 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile (CID 15131085) is 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile.
What is the SMILES notation for 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile?
The canonical SMILES for 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile is COc1cccc2c1CC(=O)C(CCC#N)C2.
What is the InChIKey of 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile?
The InChIKey is WKDOLFGAMCTECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-17-14-6-2-4-10-8-11(5-3-7-15)13(16)9-12(10)14/h2,4,6,11H,3,5,8-9H2,1H3.
What are the key properties of 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile?
3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile has a molecular weight of 229.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile is sourced from PubChem (CID 15131085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).