(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile

C14H16N2O — CID 135004904

IUPAC(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile
SMILESCC1=C2C(=O)CC(C)(C)C[C@@H]2C(C#N)(C#N)C1
InChIInChI=1S/C14H16N2O/c1-9-4-14(7-15,8-16)10-5-13(2,3)6-11(17)12(9)10/h10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyMOLBOOBLFGOLSE-JTQLQIEISA-N
MW228.29 g/mol
LogP2.75
Rot. Bonds

About (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile

(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile (PubChem CID 135004904) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile.

Molecular Properties

Compound Name(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile
PubChem CID135004904
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile
SMILESCC1=C2C(=O)CC(C)(C)C[C@@H]2C(C#N)(C#N)C1
InChIInChI=1S/C14H16N2O/c1-9-4-14(7-15,8-16)10-5-13(2,3)6-11(17)12(9)10/h10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyMOLBOOBLFGOLSE-JTQLQIEISA-N
XLogP2.75
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile
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(1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile?
The IUPAC name of (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile (CID 135004904) is (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile.
What is the SMILES notation for (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile?
The canonical SMILES for (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile is CC1=C2C(=O)CC(C)(C)C[C@@H]2C(C#N)(C#N)C1.
What is the InChIKey of (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile?
The InChIKey is MOLBOOBLFGOLSE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O/c1-9-4-14(7-15,8-16)10-5-13(2,3)6-11(17)12(9)10/h10H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile?
(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile has a molecular weight of 228.29 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile is sourced from PubChem (CID 135004904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).