4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione

C13H15NO2 — CID 176633116

IUPAC4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(C(C)C)C2=O
InChIInChI=1S/C13H15NO2/c1-7(2)14-12(15)10-8(3)5-6-9(4)11(10)13(14)16/h5-7H,1-4H3
InChIKeyVHGVETJUMNCWFD-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.31
Rot. Bonds1

About 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione

4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione (PubChem CID 176633116) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione
PubChem CID176633116
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(C(C)C)C2=O
InChIInChI=1S/C13H15NO2/c1-7(2)14-12(15)10-8(3)5-6-9(4)11(10)13(14)16/h5-7H,1-4H3
InChIKeyVHGVETJUMNCWFD-UHFFFAOYSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.31
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

10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone
CID 139182083
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 103429652
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
CID 103430324
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
CID 103430349
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide
CID 103430390
4-ethyl-2-propan-2-ylisoindole-1,3-dione
CID 166113919
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 103429873
2-(2-aminoethyl)-4,7-dimethylisoindole-1,3-dione
CID 103429602
11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone
CID 130206612
2,3,9,10-tetrafluoro-6-propan-2-yl-13-(2,3,9,10-tetrafluoro-5,7,12,14-tetraoxo-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 59348326
2-(4-hydroxyphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430852
2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione
CID 107155469

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione?
The IUPAC name of 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione (CID 176633116) is 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione is Cc1ccc(C)c2c1C(=O)N(C(C)C)C2=O.
What is the InChIKey of 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione?
The InChIKey is VHGVETJUMNCWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-7(2)14-12(15)10-8(3)5-6-9(4)11(10)13(14)16/h5-7H,1-4H3.
What are the key properties of 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione?
4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione has a molecular weight of 217.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 176633116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).