3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile

C14H17NO — CID 145170735

IUPAC3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile
SMILESCCC12C=C(C#N)C(=O)C=C1C(C)(C)CC2
InChIInChI=1S/C14H17NO/c1-4-14-6-5-13(2,3)12(14)7-11(16)10(8-14)9-15/h7-8H,4-6H2,1-3H3
InChIKeyNIBLEVYWWRKGLZ-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.16
Rot. Bonds1

About 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile

3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile (PubChem CID 145170735) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile.

Molecular Properties

Compound Name3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile
PubChem CID145170735
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile
SMILESCCC12C=C(C#N)C(=O)C=C1C(C)(C)CC2
InChIInChI=1S/C14H17NO/c1-4-14-6-5-13(2,3)12(14)7-11(16)10(8-14)9-15/h7-8H,4-6H2,1-3H3
InChIKeyNIBLEVYWWRKGLZ-UHFFFAOYSA-N
XLogP3.16
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile?
The IUPAC name of 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile (CID 145170735) is 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile.
What is the SMILES notation for 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile?
The canonical SMILES for 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile is CCC12C=C(C#N)C(=O)C=C1C(C)(C)CC2.
What is the InChIKey of 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile?
The InChIKey is NIBLEVYWWRKGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-4-14-6-5-13(2,3)12(14)7-11(16)10(8-14)9-15/h7-8H,4-6H2,1-3H3.
What are the key properties of 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile?
3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile is sourced from PubChem (CID 145170735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).