1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile

C13H13NO — CID 154210806

IUPAC1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile
SMILESCCC1(C#N)CCC(=O)c2ccccc21
InChIInChI=1S/C13H13NO/c1-2-13(9-14)8-7-12(15)10-5-3-4-6-11(10)13/h3-6H,2,7-8H2,1H3
InChIKeyRZFSKOGQLJJNNP-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.83
Rot. Bonds1

About 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile

1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile (PubChem CID 154210806) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile
PubChem CID154210806
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile
SMILESCCC1(C#N)CCC(=O)c2ccccc21
InChIInChI=1S/C13H13NO/c1-2-13(9-14)8-7-12(15)10-5-3-4-6-11(10)13/h3-6H,2,7-8H2,1H3
InChIKeyRZFSKOGQLJJNNP-UHFFFAOYSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
CID 121004266
1-butyl-2,3-dihydroindene-1-carbonitrile
CID 65408816
1-(3-ethylsulfonylpropyl)-2,3-dihydroindene-1-carbonitrile
CID 65408044
spiro[2,3-dihydronaphthalene-4,1'-cyclohexane]-1-one
CID 54322685
(1S)-1-(cyanomethyl)-2,3-dihydroindene-1-carbonitrile
CID 6925451
1-(2-methoxyethyl)-2,3-dihydroindene-1-carbonitrile
CID 65407473
(2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile
CID 102179145
1-(3-methoxypropyl)-2,3-dihydroindene-1-carbonitrile
CID 65409010
9-(ethylsulfanylmethyl)-10-oxoanthracene-9-carbonitrile
CID 14241798
(1R)-1-(2-carboxyethyl)-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
CID 3246065
1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376812
1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376390

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile?
The IUPAC name of 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile (CID 154210806) is 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile.
What is the SMILES notation for 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile?
The canonical SMILES for 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile is CCC1(C#N)CCC(=O)c2ccccc21.
What is the InChIKey of 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile?
The InChIKey is RZFSKOGQLJJNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-13(9-14)8-7-12(15)10-5-3-4-6-11(10)13/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile?
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile is sourced from PubChem (CID 154210806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).