5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde

C12H14N2O4 — CID 113372371

IUPAC5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde
SMILESCCN1CC(=O)N(Cc2ccc(C=O)o2)CC1=O
InChIInChI=1S/C12H14N2O4/c1-2-13-6-12(17)14(7-11(13)16)5-9-3-4-10(8-15)18-9/h3-4,8H,2,5-7H2,1H3
InChIKeyCANFFLYHOKFOSU-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.28
Rot. Bonds4

About 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde

5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde (PubChem CID 113372371) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde
PubChem CID113372371
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde
SMILESCCN1CC(=O)N(Cc2ccc(C=O)o2)CC1=O
InChIInChI=1S/C12H14N2O4/c1-2-13-6-12(17)14(7-11(13)16)5-9-3-4-10(8-15)18-9/h3-4,8H,2,5-7H2,1H3
InChIKeyCANFFLYHOKFOSU-UHFFFAOYSA-N
XLogP0.28
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde (CID 113372371) is 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde is CCN1CC(=O)N(Cc2ccc(C=O)o2)CC1=O.
What is the InChIKey of 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde?
The InChIKey is CANFFLYHOKFOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-13-6-12(17)14(7-11(13)16)5-9-3-4-10(8-15)18-9/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde?
5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde has a molecular weight of 250.25 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde is sourced from PubChem (CID 113372371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).