3-(3-oxopiperazine-1-carbonyl)benzaldehyde

C12H12N2O3 — CID 90105088

IUPAC3-(3-oxopiperazine-1-carbonyl)benzaldehyde
SMILESO=Cc1cccc(C(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C12H12N2O3/c15-8-9-2-1-3-10(6-9)12(17)14-5-4-13-11(16)7-14/h1-3,6,8H,4-5,7H2,(H,13,16)
InChIKeyCRUJLYYERGXUFF-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.07
Rot. Bonds2

About 3-(3-oxopiperazine-1-carbonyl)benzaldehyde

3-(3-oxopiperazine-1-carbonyl)benzaldehyde (PubChem CID 90105088) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(3-oxopiperazine-1-carbonyl)benzaldehyde.

Molecular Properties

Compound Name3-(3-oxopiperazine-1-carbonyl)benzaldehyde
PubChem CID90105088
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(3-oxopiperazine-1-carbonyl)benzaldehyde
SMILESO=Cc1cccc(C(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C12H12N2O3/c15-8-9-2-1-3-10(6-9)12(17)14-5-4-13-11(16)7-14/h1-3,6,8H,4-5,7H2,(H,13,16)
InChIKeyCRUJLYYERGXUFF-UHFFFAOYSA-N
XLogP0.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopiperazine-1-carbonyl)benzaldehyde?
The IUPAC name of 3-(3-oxopiperazine-1-carbonyl)benzaldehyde (CID 90105088) is 3-(3-oxopiperazine-1-carbonyl)benzaldehyde.
What is the SMILES notation for 3-(3-oxopiperazine-1-carbonyl)benzaldehyde?
The canonical SMILES for 3-(3-oxopiperazine-1-carbonyl)benzaldehyde is O=Cc1cccc(C(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of 3-(3-oxopiperazine-1-carbonyl)benzaldehyde?
The InChIKey is CRUJLYYERGXUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-8-9-2-1-3-10(6-9)12(17)14-5-4-13-11(16)7-14/h1-3,6,8H,4-5,7H2,(H,13,16).
What are the key properties of 3-(3-oxopiperazine-1-carbonyl)benzaldehyde?
3-(3-oxopiperazine-1-carbonyl)benzaldehyde has a molecular weight of 232.24 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopiperazine-1-carbonyl)benzaldehyde is sourced from PubChem (CID 90105088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).