1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde

C15H16N2O3 — CID 62655657

IUPAC1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C15H16N2O3/c18-9-11-4-3-7-16(8-11)10-17-14(19)12-5-1-2-6-13(12)15(17)20/h1-2,5-6,9,11H,3-4,7-8,10H2
InChIKeyCMTHOQYBCYQAML-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.15
Rot. Bonds3

About 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde

1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde (PubChem CID 62655657) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde
PubChem CID62655657
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C15H16N2O3/c18-9-11-4-3-7-16(8-11)10-17-14(19)12-5-1-2-6-13(12)15(17)20/h1-2,5-6,9,11H,3-4,7-8,10H2
InChIKeyCMTHOQYBCYQAML-UHFFFAOYSA-N
XLogP1.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.15
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-[(3-aminopiperidin-1-yl)methyl]isoindole-1,3-dione
CID 55032217
2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79030827
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
(3S)-1-(2,2-diphenylethyl)piperidine-3-carbaldehyde
CID 18665738
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 55030663
2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79420634
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 102959641
1-benzylazepane-3-carbaldehyde
CID 83910081
1-[(2-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 62654379
2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione
CID 104976649
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde
CID 62654938
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde (CID 62655657) is 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde is O=CC1CCCN(CN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde?
The InChIKey is CMTHOQYBCYQAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-9-11-4-3-7-16(8-11)10-17-14(19)12-5-1-2-6-13(12)15(17)20/h1-2,5-6,9,11H,3-4,7-8,10H2.
What are the key properties of 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde?
1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde has a molecular weight of 272.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 62655657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).