4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde

C16H16ClN3O4 — CID 113202269

IUPAC4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCN2C(=O)c3ccc(Cl)cc3C2=O)CC1
InChIInChI=1S/C16H16ClN3O4/c17-11-1-2-12-13(9-11)16(24)20(15(12)23)4-3-14(22)19-7-5-18(10-21)6-8-19/h1-2,9-10H,3-8H2
InChIKeyHCGSNOMDVFHJIT-UHFFFAOYSA-N
MW349.77 g/mol
LogP0.63
Rot. Bonds4

About 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde

4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde (PubChem CID 113202269) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde
PubChem CID113202269
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCN2C(=O)c3ccc(Cl)cc3C2=O)CC1
InChIInChI=1S/C16H16ClN3O4/c17-11-1-2-12-13(9-11)16(24)20(15(12)23)4-3-14(22)19-7-5-18(10-21)6-8-19/h1-2,9-10H,3-8H2
InChIKeyHCGSNOMDVFHJIT-UHFFFAOYSA-N
XLogP0.63
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 50.63
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-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 113201440
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione
CID 27808712
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 108534833
4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017865
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55922516

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde (CID 113202269) is 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CCN2C(=O)c3ccc(Cl)cc3C2=O)CC1.
What is the InChIKey of 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is HCGSNOMDVFHJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c17-11-1-2-12-13(9-11)16(24)20(15(12)23)4-3-14(22)19-7-5-18(10-21)6-8-19/h1-2,9-10H,3-8H2.
What are the key properties of 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde?
4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 349.77 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 113202269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).