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

C16H11NO4 — CID 168517187

IUPAC3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4/c1-21-14-7-6-10(9-18)8-13(14)17-15(19)11-4-2-3-5-12(11)16(17)20/h2-9H,1H3
InChIKeyHPESAGYWHRDVGR-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.31
Rot. Bonds3

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

3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde (PubChem CID 168517187) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde
PubChem CID168517187
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4/c1-21-14-7-6-10(9-18)8-13(14)17-15(19)11-4-2-3-5-12(11)16(17)20/h2-9H,1H3
InChIKeyHPESAGYWHRDVGR-UHFFFAOYSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
CID 56954690
4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 30589330
5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione
CID 59310058
1-(2,5-dimethoxyphenyl)indole-2,3-dione
CID 53359249
methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate
CID 168516193
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
2-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 8973003
2-[3-(3-fluoro-4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 168519023
4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde
CID 122625900

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde (CID 168517187) is 3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde is COc1ccc(C=O)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde?
The InChIKey is HPESAGYWHRDVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-21-14-7-6-10(9-18)8-13(14)17-15(19)11-4-2-3-5-12(11)16(17)20/h2-9H,1H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde?
3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde has a molecular weight of 281.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde is sourced from PubChem (CID 168517187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).