2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione

C20H16N2O4 — CID 10784038

IUPAC2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[13CH2]CC[13CH2]N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,5-6,11-12H2/i11+1,12+1
InChIKeyCOSACTFNSNCYHS-ALQHTKJJSA-N
MW350.34 g/mol
LogP2.36
Rot. Bonds5

About 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione (PubChem CID 10784038) has the molecular formula C20H16N2O4 and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
PubChem CID10784038
Molecular FormulaC20H16N2O4
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[13CH2]CC[13CH2]N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,5-6,11-12H2/i11+1,12+1
InChIKeyCOSACTFNSNCYHS-ALQHTKJJSA-N
XLogP2.36
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione with MolForge

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Related Compounds

CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
CID 10102249
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione (CID 10784038) is 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[13CH2]CC[13CH2]N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione?
The InChIKey is COSACTFNSNCYHS-ALQHTKJJSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,5-6,11-12H2/i11+1,12+1.
What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione?
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione has a molecular weight of 350.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione is sourced from PubChem (CID 10784038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).