2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde

C11H9ClN2O3 — CID 66083550

IUPAC2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H9ClN2O3/c12-8-2-1-3-9(7(8)6-15)14-4-10(16)13-11(17)5-14/h1-3,6H,4-5H2,(H,13,16,17)
InChIKeyDXFSQUXKKSVNGF-UHFFFAOYSA-N
MW252.66 g/mol
LogP0.62
Rot. Bonds2

About 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde

2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde (PubChem CID 66083550) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde
PubChem CID66083550
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H9ClN2O3/c12-8-2-1-3-9(7(8)6-15)14-4-10(16)13-11(17)5-14/h1-3,6H,4-5H2,(H,13,16,17)
InChIKeyDXFSQUXKKSVNGF-UHFFFAOYSA-N
XLogP0.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.62
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde (CID 66083550) is 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde is O=Cc1c(Cl)cccc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde?
The InChIKey is DXFSQUXKKSVNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c12-8-2-1-3-9(7(8)6-15)14-4-10(16)13-11(17)5-14/h1-3,6H,4-5H2,(H,13,16,17).
What are the key properties of 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde?
2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde has a molecular weight of 252.66 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 66083550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).