2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione

C20H21NO3 — CID 176717224

IUPAC2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione
SMILESCC1CC(=O)C=C2CCC(N3C(=O)c4ccccc4C3=O)CC21C
InChIInChI=1S/C20H21NO3/c1-12-9-15(22)10-13-7-8-14(11-20(12,13)2)21-18(23)16-5-3-4-6-17(16)19(21)24/h3-6,10,12,14H,7-9,11H2,1-2H3
InChIKeyRQHUZSFQBLSKPN-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.38
Rot. Bonds1

About 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione

2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione (PubChem CID 176717224) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione
PubChem CID176717224
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione
SMILESCC1CC(=O)C=C2CCC(N3C(=O)c4ccccc4C3=O)CC21C
InChIInChI=1S/C20H21NO3/c1-12-9-15(22)10-13-7-8-14(11-20(12,13)2)21-18(23)16-5-3-4-6-17(16)19(21)24/h3-6,10,12,14H,7-9,11H2,1-2H3
InChIKeyRQHUZSFQBLSKPN-UHFFFAOYSA-N
XLogP3.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione (CID 176717224) is 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione is CC1CC(=O)C=C2CCC(N3C(=O)c4ccccc4C3=O)CC21C.
What is the InChIKey of 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione?
The InChIKey is RQHUZSFQBLSKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-12-9-15(22)10-13-7-8-14(11-20(12,13)2)21-18(23)16-5-3-4-6-17(16)19(21)24/h3-6,10,12,14H,7-9,11H2,1-2H3.
What are the key properties of 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione?
2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione has a molecular weight of 323.39 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 176717224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).