(8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile

C13H14N2O — CID 135003881

IUPAC(8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile
SMILESCC1=C2C(=O)CCC[C@@H]2C(C#N)(C#N)CC1
InChIInChI=1S/C13H14N2O/c1-9-5-6-13(7-14,8-15)10-3-2-4-11(16)12(9)10/h10H,2-6H2,1H3/t10-/m0/s1
InChIKeyUEONPFKQYHJXCO-JTQLQIEISA-N
MW214.27 g/mol
LogP2.50
Rot. Bonds

About (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile

(8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile (PubChem CID 135003881) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile.

Molecular Properties

Compound Name(8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile
PubChem CID135003881
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile
SMILESCC1=C2C(=O)CCC[C@@H]2C(C#N)(C#N)CC1
InChIInChI=1S/C13H14N2O/c1-9-5-6-13(7-14,8-15)10-3-2-4-11(16)12(9)10/h10H,2-6H2,1H3/t10-/m0/s1
InChIKeyUEONPFKQYHJXCO-JTQLQIEISA-N
XLogP2.50
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile?
The IUPAC name of (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile (CID 135003881) is (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile.
What is the SMILES notation for (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile?
The canonical SMILES for (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile is CC1=C2C(=O)CCC[C@@H]2C(C#N)(C#N)CC1.
What is the InChIKey of (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile?
The InChIKey is UEONPFKQYHJXCO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O/c1-9-5-6-13(7-14,8-15)10-3-2-4-11(16)12(9)10/h10H,2-6H2,1H3/t10-/m0/s1.
What are the key properties of (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile?
(8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-4-methyl-5-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1,1-dicarbonitrile is sourced from PubChem (CID 135003881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).