2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one

C17H20N2O2 — CID 167532347

IUPAC2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one
SMILESCC(C)Nc1ccc2c(c1)C(=O)N(C1CC=CCC1=O)C2
InChIInChI=1S/C17H20N2O2/c1-11(2)18-13-8-7-12-10-19(17(21)14(12)9-13)15-5-3-4-6-16(15)20/h3-4,7-9,11,15,18H,5-6,10H2,1-2H3
InChIKeyWTOVUZZGSZCCEZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.75
Rot. Bonds3

About 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one

2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one (PubChem CID 167532347) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one
PubChem CID167532347
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one
SMILESCC(C)Nc1ccc2c(c1)C(=O)N(C1CC=CCC1=O)C2
InChIInChI=1S/C17H20N2O2/c1-11(2)18-13-8-7-12-10-19(17(21)14(12)9-13)15-5-3-4-6-16(15)20/h3-4,7-9,11,15,18H,5-6,10H2,1-2H3
InChIKeyWTOVUZZGSZCCEZ-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]propanoyl iodide
CID 156528080
6-(propan-2-ylamino)-2,3-dihydroisoindol-1-one
CID 130611791
N-[2-(2,6-dioxocyclooctyl)-3-oxo-1H-isoindol-5-yl]-2-methylbenzenesulfinamide
CID 166985416
6-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 83819619
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-4-methylbenzenesulfonamide
CID 164938613
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
3-[3-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156502172
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-N-methylacetamide
CID 166074434
5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one
CID 163913878
3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729505
2-(dimethylamino)-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]acetamide
CID 156502027

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one?
The IUPAC name of 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one (CID 167532347) is 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one is CC(C)Nc1ccc2c(c1)C(=O)N(C1CC=CCC1=O)C2.
What is the InChIKey of 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one?
The InChIKey is WTOVUZZGSZCCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11(2)18-13-8-7-12-10-19(17(21)14(12)9-13)15-5-3-4-6-16(15)20/h3-4,7-9,11,15,18H,5-6,10H2,1-2H3.
What are the key properties of 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one?
2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one has a molecular weight of 284.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxocyclohex-3-en-1-yl)-6-(propan-2-ylamino)-3H-isoindol-1-one is sourced from PubChem (CID 167532347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).