molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione

C14H16N2O3 — CID 153385124

IUPACmolecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
SMILESO=C1NCCCCC1N1C(=O)c2ccccc2C1=O.[H][H]
InChIInChI=1S/C14H14N2O3.H2/c17-12-11(7-3-4-8-15-12)16-13(18)9-5-1-2-6-10(9)14(16)19;/h1-2,5-6,11H,3-4,7-8H2,(H,15,17);1H
InChIKeyBSFGTGUROAMVSV-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.20
Rot. Bonds1

About molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione

molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione (PubChem CID 153385124) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Namemolecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
PubChem CID153385124
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemolecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
SMILESO=C1NCCCCC1N1C(=O)c2ccccc2C1=O.[H][H]
InChIInChI=1S/C14H14N2O3.H2/c17-12-11(7-3-4-8-15-12)16-13(18)9-5-1-2-6-10(9)14(16)19;/h1-2,5-6,11H,3-4,7-8H2,(H,15,17);1H
InChIKeyBSFGTGUROAMVSV-UHFFFAOYSA-N
XLogP1.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-2-oxopiperidin-3-yl]isoindole-1,3-dione
CID 1494048
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(6-hydroxy-2,5-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 91591952
2-(2-methylidenecyclohexyl)isoindole-1,3-dione
CID 86708961
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione
CID 167826196
2-cyclodecylisoindole-1,3-dione
CID 123786237
4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 168911866
3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one
CID 131702103

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione?
The IUPAC name of molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione (CID 153385124) is molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione.
What is the SMILES notation for molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione?
The canonical SMILES for molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione is O=C1NCCCCC1N1C(=O)c2ccccc2C1=O.[H][H].
What is the InChIKey of molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione?
The InChIKey is BSFGTGUROAMVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.H2/c17-12-11(7-3-4-8-15-12)16-13(18)9-5-1-2-6-10(9)14(16)19;/h1-2,5-6,11H,3-4,7-8H2,(H,15,17);1H.
What are the key properties of molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione?
molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione has a molecular weight of 260.29 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153385124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).