3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile

C17H21NO2 — CID 70616755

IUPAC3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
SMILESC[C@@]12CCC3=C(CCC#N)C(=O)CCC3C1CCC2=O
InChIInChI=1S/C17H21NO2/c1-17-9-8-11-12(14(17)5-7-16(17)20)4-6-15(19)13(11)3-2-10-18/h12,14H,2-9H2,1H3/t12?,14?,17-/m1/s1
InChIKeyWHGJQABVPXIZCL-MKTAYPAQSA-N
MW271.36 g/mol
LogP3.35
Rot. Bonds2

About 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile

3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile (PubChem CID 70616755) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
PubChem CID70616755
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
SMILESC[C@@]12CCC3=C(CCC#N)C(=O)CCC3C1CCC2=O
InChIInChI=1S/C17H21NO2/c1-17-9-8-11-12(14(17)5-7-16(17)20)4-6-15(19)13(11)3-2-10-18/h12,14H,2-9H2,1H3/t12?,14?,17-/m1/s1
InChIKeyWHGJQABVPXIZCL-MKTAYPAQSA-N
XLogP3.35
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile?
The IUPAC name of 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile (CID 70616755) is 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile.
What is the SMILES notation for 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile?
The canonical SMILES for 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile is C[C@@]12CCC3=C(CCC#N)C(=O)CCC3C1CCC2=O.
What is the InChIKey of 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile?
The InChIKey is WHGJQABVPXIZCL-MKTAYPAQSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17-9-8-11-12(14(17)5-7-16(17)20)4-6-15(19)13(11)3-2-10-18/h12,14H,2-9H2,1H3/t12?,14?,17-/m1/s1.
What are the key properties of 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile?
3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile has a molecular weight of 271.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile is sourced from PubChem (CID 70616755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).