2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione

C16H19NO2 — CID 89486758

IUPAC2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)C1(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H19NO2/c1-15(2,3)16(8-9-16)10-17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7H,8-10H2,1-3H3
InChIKeyCAERMIFUBQOEKH-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.11
Rot. Bonds2

About 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione

2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione (PubChem CID 89486758) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione
PubChem CID89486758
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)C1(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H19NO2/c1-15(2,3)16(8-9-16)10-17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7H,8-10H2,1-3H3
InChIKeyCAERMIFUBQOEKH-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 130706522
2-[[1-(hydroxymethyl)cyclopentyl]methyl]isoindole-1,3-dione
CID 71756779
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-[[(3aS,6aS)-2-oxo-1,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]methyl]isoindole-1,3-dione
CID 154981394
1-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 70206323
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-[2-oxo-2-[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]ethyl]isoindole-1,3-dione
CID 7054264
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-[[(2S,5S)-2,5-bis(ethenyl)-1-hydroxycyclopentyl]methyl]isoindole-1,3-dione
CID 11033817
2-[2-[tert-butyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]ethyl]isoindole-1,3-dione
CID 175771620
2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291
2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione (CID 89486758) is 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione is CC(C)(C)C1(CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione?
The InChIKey is CAERMIFUBQOEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-15(2,3)16(8-9-16)10-17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione?
2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione has a molecular weight of 257.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 89486758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).