2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione

C18H21NO4 — CID 134094557

IUPAC2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione
SMILESCCCCN1C(=O)C2c3cc4c(cc3CC(C)C2C1=O)OCO4
InChIInChI=1S/C18H21NO4/c1-3-4-5-19-17(20)15-10(2)6-11-7-13-14(23-9-22-13)8-12(11)16(15)18(19)21/h7-8,10,15-16H,3-6,9H2,1-2H3
InChIKeyWNBJUCATKNSHCL-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.48
Rot. Bonds3

About 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione

2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione (PubChem CID 134094557) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione
PubChem CID134094557
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione
SMILESCCCCN1C(=O)C2c3cc4c(cc3CC(C)C2C1=O)OCO4
InChIInChI=1S/C18H21NO4/c1-3-4-5-19-17(20)15-10(2)6-11-7-13-14(23-9-22-13)8-12(11)16(15)18(19)21/h7-8,10,15-16H,3-6,9H2,1-2H3
InChIKeyWNBJUCATKNSHCL-UHFFFAOYSA-N
XLogP2.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione with MolForge

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Related Compounds

(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
8-butyl-6-propyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2]benzazepin-7-one
CID 57409220
(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24991507
dipropyl (5S,6R,7R)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-5,6-dicarboxylate
CID 90478499
(6R,7R)-6-butyl-N,N-dimethyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-amine;hydrochloride
CID 12950648
11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione
CID 58821966
(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-dibutyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124718510
(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
CID 7832380
(3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
CID 7832379
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
(6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
CID 154163930
1-butyl-3-methylpyrrolidine-2,5-dione
CID 15757781

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione?
The IUPAC name of 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione (CID 134094557) is 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione?
The canonical SMILES for 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione is CCCCN1C(=O)C2c3cc4c(cc3CC(C)C2C1=O)OCO4.
What is the InChIKey of 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione?
The InChIKey is WNBJUCATKNSHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-4-5-19-17(20)15-10(2)6-11-7-13-14(23-9-22-13)8-12(11)16(15)18(19)21/h7-8,10,15-16H,3-6,9H2,1-2H3.
What are the key properties of 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione?
2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione is sourced from PubChem (CID 134094557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).