2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

C21H18N2O4 — CID 1025927

IUPAC2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESCC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C21H18N2O4/c1-12(2)9-10-23-19(24)14-8-7-13(11-16(14)20(23)25)18-22-17-6-4-3-5-15(17)21(26)27-18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyMDODZBJUFLXFHR-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.50
Rot. Bonds4

About 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (PubChem CID 1025927) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
PubChem CID1025927
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESCC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C21H18N2O4/c1-12(2)9-10-23-19(24)14-8-7-13(11-16(14)20(23)25)18-22-17-6-4-3-5-15(17)21(26)27-18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyMDODZBJUFLXFHR-UHFFFAOYSA-N
XLogP3.50
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

1H-Isoindole-1,3(2H)-dione, 2-((4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 589907
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2567968
1H-Isoindole-1,3(2H)-dione, 2-((6-iodo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1036244
4-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]benzoic acid
CID 1119100
2-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]ethyl acetate
CID 1343004
2-Ethyl-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 4224323
3-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]propanoic acid
CID 1025998
1,3-dioxo-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-5-isoindolinecarboxylic acid
CID 1043258
2-Cyclohexyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 626257
2-[(4-Chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1025911
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione
CID 1260103
3-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]benzonitrile
CID 1903368

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (CID 1025927) is 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is CC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O.
What is the InChIKey of 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The InChIKey is MDODZBJUFLXFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-12(2)9-10-23-19(24)14-8-7-13(11-16(14)20(23)25)18-22-17-6-4-3-5-15(17)21(26)27-18/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione has a molecular weight of 362.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 1025927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).