4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde

C16H11NO3 — CID 106913647

IUPAC4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde
SMILESCc1ccc2c(c1)C(=O)N(c1ccc(C=O)cc1)C2=O
InChIInChI=1S/C16H11NO3/c1-10-2-7-13-14(8-10)16(20)17(15(13)19)12-5-3-11(9-18)4-6-12/h2-9H,1H3
InChIKeyDDBQZPFOZMSMOM-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.61
Rot. Bonds2

About 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde

4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde (PubChem CID 106913647) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde
PubChem CID106913647
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde
SMILESCc1ccc2c(c1)C(=O)N(c1ccc(C=O)cc1)C2=O
InChIInChI=1S/C16H11NO3/c1-10-2-7-13-14(8-10)16(20)17(15(13)19)12-5-3-11(9-18)4-6-12/h2-9H,1H3
InChIKeyDDBQZPFOZMSMOM-UHFFFAOYSA-N
XLogP2.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.61
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-[4-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 64794337
5,6-dichloro-2-(4-methylphenyl)isoindole-1,3-dione
CID 818224
2-(3-bromophenyl)-5-methylisoindole-1,3-dione
CID 43236211
5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione
CID 53231887
CID 144533118
CID 144533118
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
CID 162769294
2-[3-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 61207714
5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione
CID 90304687
5-[(E)-[(2,6-dimethylphenyl)hydrazinylidene]methyl]-2-(4-methylphenyl)isoindole-1,3-dione
CID 155149850
2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
CID 61350557
[3-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-triphenylphosphanium
CID 59031839

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde?
The IUPAC name of 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde (CID 106913647) is 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde.
What is the SMILES notation for 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde?
The canonical SMILES for 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde is Cc1ccc2c(c1)C(=O)N(c1ccc(C=O)cc1)C2=O.
What is the InChIKey of 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde?
The InChIKey is DDBQZPFOZMSMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c1-10-2-7-13-14(8-10)16(20)17(15(13)19)12-5-3-11(9-18)4-6-12/h2-9H,1H3.
What are the key properties of 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde?
4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde has a molecular weight of 265.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde is sourced from PubChem (CID 106913647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).