2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione

C19H20N2O4 — CID 159313667

IUPAC2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione
SMILESCCC1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3=O)C1
InChIInChI=1S/C19H20N2O4/c1-2-11-9-20(10-11)12-3-5-14-15(7-12)19(25)21(18(14)24)16-6-4-13(22)8-17(16)23/h3,5,7,11,16H,2,4,6,8-10H2,1H3
InChIKeyVMBPZKBDTFJJRF-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.82
Rot. Bonds3

About 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione (PubChem CID 159313667) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione
PubChem CID159313667
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione
SMILESCCC1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3=O)C1
InChIInChI=1S/C19H20N2O4/c1-2-11-9-20(10-11)12-3-5-14-15(7-12)19(25)21(18(14)24)16-6-4-13(22)8-17(16)23/h3,5,7,11,16H,2,4,6,8-10H2,1H3
InChIKeyVMBPZKBDTFJJRF-UHFFFAOYSA-N
XLogP1.82
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane
CID 163928721
2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683
acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione
CID 163513241
5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 167580781
5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione
CID 148693545
3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]propanal
CID 168740492
5-[3-[3-(diethylamino)azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155358249
5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 161470371
2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]acetic acid
CID 165371024
2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 157494391
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione (CID 159313667) is 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione is CCC1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione?
The InChIKey is VMBPZKBDTFJJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-11-9-20(10-11)12-3-5-14-15(7-12)19(25)21(18(14)24)16-6-4-13(22)8-17(16)23/h3,5,7,11,16H,2,4,6,8-10H2,1H3.
What are the key properties of 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione has a molecular weight of 340.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 159313667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).