4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile

C19H23N — CID 20809719

IUPAC4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
SMILESC=C[C@@H]1CC[C@@H]2CC(c3ccc(C#N)cc3)CC[C@@H]2C1
InChIInChI=1S/C19H23N/c1-2-14-3-8-19-12-18(10-9-17(19)11-14)16-6-4-15(13-20)5-7-16/h2,4-7,14,17-19H,1,3,8-12H2/t14-,17-,18?,19-/m1/s1
InChIKeyXNPMEPUXQWUJAD-VPBYMLOASA-N
MW265.40 g/mol
LogP5.04
Rot. Bonds2

About 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile

4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile (PubChem CID 20809719) has the molecular formula C19H23N and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
PubChem CID20809719
Molecular FormulaC19H23N
Molecular Weight265.40 g/mol
Exact Mass265.18
IUPAC Name4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
SMILESC=C[C@@H]1CC[C@@H]2CC(c3ccc(C#N)cc3)CC[C@@H]2C1
InChIInChI=1S/C19H23N/c1-2-14-3-8-19-12-18(10-9-17(19)11-14)16-6-4-15(13-20)5-7-16/h2,4-7,14,17-19H,1,3,8-12H2/t14-,17-,18?,19-/m1/s1
InChIKeyXNPMEPUXQWUJAD-VPBYMLOASA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
CID 139870577
2-ethenyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384709
2-ethenyl-6-(4-ethylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384906
2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869426
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
(4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809609
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
2-ethenyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870057
4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
CID 139869399
(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
CID 139869176

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile (CID 20809719) is 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile is C=C[C@@H]1CC[C@@H]2CC(c3ccc(C#N)cc3)CC[C@@H]2C1.
What is the InChIKey of 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
The InChIKey is XNPMEPUXQWUJAD-VPBYMLOASA-N. The full InChI is InChI=1S/C19H23N/c1-2-14-3-8-19-12-18(10-9-17(19)11-14)16-6-4-15(13-20)5-7-16/h2,4-7,14,17-19H,1,3,8-12H2/t14-,17-,18?,19-/m1/s1.
What are the key properties of 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile has a molecular weight of 265.40 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile is sourced from PubChem (CID 20809719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).