5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione

C15H14N2O4 — CID 148693545

IUPAC5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N([C@H]1CCCC(=O)CC1=O)C2=O
InChIInChI=1S/C15H14N2O4/c16-8-4-5-10-11(6-8)15(21)17(14(10)20)12-3-1-2-9(18)7-13(12)19/h4-6,12H,1-3,7,16H2/t12-/m0/s1
InChIKeyNTYPEHIEQPXELV-LBPRGKRZSA-N
MW286.29 g/mol
LogP0.95
Rot. Bonds1

About 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione

5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione (PubChem CID 148693545) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione
PubChem CID148693545
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N([C@H]1CCCC(=O)CC1=O)C2=O
InChIInChI=1S/C15H14N2O4/c16-8-4-5-10-11(6-8)15(21)17(14(10)20)12-3-1-2-9(18)7-13(12)19/h4-6,12H,1-3,7,16H2/t12-/m0/s1
InChIKeyNTYPEHIEQPXELV-LBPRGKRZSA-N
XLogP0.95
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
5-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 118527125
2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione
CID 157237277
5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 161470371
2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione
CID 159313667
acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione
CID 163513241
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 158795821
5-amino-2-(2,3-dimethylcyclopentyl)isoindole-1,3-dione
CID 64922814
4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
CID 157438248
5-amino-2-(4-ethylcyclohexyl)isoindole-1,3-dione
CID 61470075
5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 804347
5-amino-2-[(1-methylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 106019319

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione (CID 148693545) is 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione is Nc1ccc2c(c1)C(=O)N([C@H]1CCCC(=O)CC1=O)C2=O.
What is the InChIKey of 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione?
The InChIKey is NTYPEHIEQPXELV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-8-4-5-10-11(6-8)15(21)17(14(10)20)12-3-1-2-9(18)7-13(12)19/h4-6,12H,1-3,7,16H2/t12-/m0/s1.
What are the key properties of 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione?
5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione has a molecular weight of 286.29 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione is sourced from PubChem (CID 148693545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).