4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal

C14H15NO3 — CID 89350088

IUPAC4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal
SMILESCC(C)(CC=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-14(2,7-8-16)9-15-12(17)10-5-3-4-6-11(10)13(15)18/h3-6,8H,7,9H2,1-2H3
InChIKeyFZVDMQIXQNJGAN-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.90
Rot. Bonds4

About 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal

4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal (PubChem CID 89350088) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal
PubChem CID89350088
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal
SMILESCC(C)(CC=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-14(2,7-8-16)9-15-12(17)10-5-3-4-6-11(10)13(15)18/h3-6,8H,7,9H2,1-2H3
InChIKeyFZVDMQIXQNJGAN-UHFFFAOYSA-N
XLogP1.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
CID 88904526
CID 88904526
methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate
CID 89368240
2-[2,2,4,4-tetramethyl-5-(5-methylimidazol-1-yl)pentyl]isoindole-1,3-dione
CID 145497538
2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 67383644
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione
CID 164683727
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-[2-[tert-butyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]ethyl]isoindole-1,3-dione
CID 175771620
2-[3,3,3-trifluoro-2-phenyl-2-(trifluoromethyl)propyl]isoindole-1,3-dione
CID 87759453

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal (CID 89350088) is 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal is CC(C)(CC=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal?
The InChIKey is FZVDMQIXQNJGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2,7-8-16)9-15-12(17)10-5-3-4-6-11(10)13(15)18/h3-6,8H,7,9H2,1-2H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal?
4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal has a molecular weight of 245.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal is sourced from PubChem (CID 89350088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).