acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione

C32H28BrN3O8 — CID 163513241

IUPACacetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione
SMILESCC#N.Cc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O.O=C1CCC(N2C(=O)c3ccc(CBr)cc3C2=O)C(=O)C1
InChIInChI=1S/C15H12BrNO4.C15H13NO4.C2H3N/c16-7-8-1-3-10-11(5-8)15(21)17(14(10)20)12-4-2-9(18)6-13(12)19;1-8-2-4-10-11(6-8)15(20)16(14(10)19)12-5-3-9(17)7-13(12)18;1-2-3/h1,3,5,12H,2,4,6-7H2;2,4,6,12H,3,5,7H2,1H3;1H3
InChIKeyDEMOPWCQDVSTGK-UHFFFAOYSA-N
MW662.49 g/mol
LogP3.68
Rot. Bonds3

About acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione

acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione (PubChem CID 163513241) has the molecular formula C32H28BrN3O8 and a molecular weight of 662.49 g/mol. Its IUPAC name is acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Nameacetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione
PubChem CID163513241
Molecular FormulaC32H28BrN3O8
Molecular Weight662.49 g/mol
Exact Mass661.11
IUPAC Nameacetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione
SMILESCC#N.Cc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O.O=C1CCC(N2C(=O)c3ccc(CBr)cc3C2=O)C(=O)C1
InChIInChI=1S/C15H12BrNO4.C15H13NO4.C2H3N/c16-7-8-1-3-10-11(5-8)15(21)17(14(10)20)12-4-2-9(18)6-13(12)19;1-8-2-4-10-11(6-8)15(20)16(14(10)19)12-5-3-9(17)7-13(12)18;1-2-3/h1,3,5,12H,2,4,6-7H2;2,4,6,12H,3,5,7H2,1H3;1H3
InChIKeyDEMOPWCQDVSTGK-UHFFFAOYSA-N
XLogP3.68
TPSA166.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 147267948
2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione
CID 159313667
2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 157494391
5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione
CID 148693545
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 161470371
2-cyclohexyl-5-[2-(4-methylphenyl)ethyl]isoindole-1,3-dione
CID 59545457
2-cyclopropyl-5-methyl-3-methylideneisoindol-1-one
CID 142829652
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307150

Frequently Asked Questions

What is the IUPAC name of acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione?
The IUPAC name of acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione (CID 163513241) is acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione.
What is the SMILES notation for acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione?
The canonical SMILES for acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione is CC#N.Cc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O.O=C1CCC(N2C(=O)c3ccc(CBr)cc3C2=O)C(=O)C1.
What is the InChIKey of acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione?
The InChIKey is DEMOPWCQDVSTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4.C15H13NO4.C2H3N/c16-7-8-1-3-10-11(5-8)15(21)17(14(10)20)12-4-2-9(18)6-13(12)19;1-8-2-4-10-11(6-8)15(20)16(14(10)19)12-5-3-9(17)7-13(12)18;1-2-3/h1,3,5,12H,2,4,6-7H2;2,4,6,12H,3,5,7H2,1H3;1H3.
What are the key properties of acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione?
acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione has a molecular weight of 662.49 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione is sourced from PubChem (CID 163513241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).