4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione

C16H16N2O3 — CID 157438248

IUPAC4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
SMILESC=C1CCC[C@@H](N2C(=O)c3cccc(N)c3C2=O)C(=O)C1
InChIInChI=1S/C16H16N2O3/c1-9-4-2-7-12(13(19)8-9)18-15(20)10-5-3-6-11(17)14(10)16(18)21/h3,5-6,12H,1-2,4,7-8,17H2/t12-/m1/s1
InChIKeyCKMIAZBKPYTOJW-GFCCVEGCSA-N
MW284.31 g/mol
LogP1.93
Rot. Bonds1

About 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione

4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione (PubChem CID 157438248) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
PubChem CID157438248
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
SMILESC=C1CCC[C@@H](N2C(=O)c3cccc(N)c3C2=O)C(=O)C1
InChIInChI=1S/C16H16N2O3/c1-9-4-2-7-12(13(19)8-9)18-15(20)10-5-3-6-11(17)14(10)16(18)21/h3,5-6,12H,1-2,4,7-8,17H2/t12-/m1/s1
InChIKeyCKMIAZBKPYTOJW-GFCCVEGCSA-N
XLogP1.93
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione
CID 157384410
4-cyclopentyl-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione
CID 159610114
4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione
CID 115466124
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
3-(4-amino-3-methylidene-1-oxoisoindol-2-yl)piperidine-2,6-dione
CID 154595724
3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione
CID 159942183
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea
CID 157343152
4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione
CID 145194146
4-amino-2-(4-methylcyclohexyl)isoindole-1,3-dione
CID 43209492

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione (CID 157438248) is 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione is C=C1CCC[C@@H](N2C(=O)c3cccc(N)c3C2=O)C(=O)C1.
What is the InChIKey of 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione?
The InChIKey is CKMIAZBKPYTOJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-9-4-2-7-12(13(19)8-9)18-15(20)10-5-3-6-11(17)14(10)16(18)21/h3,5-6,12H,1-2,4,7-8,17H2/t12-/m1/s1.
What are the key properties of 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione?
4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione has a molecular weight of 284.31 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione is sourced from PubChem (CID 157438248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).