2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid

C10H12N2O5 — CID 139993356

IUPAC2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid
SMILESO=C=CN1CCC(=O)N(CC(=O)O)CCC1=O
InChIInChI=1S/C10H12N2O5/c13-6-5-11-3-1-9(15)12(7-10(16)17)4-2-8(11)14/h5H,1-4,7H2,(H,16,17)
InChIKeyZDPXPFFYFVUPJF-UHFFFAOYSA-N
MW240.21 g/mol
LogP-1.13
Rot. Bonds3

About 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid

2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid (PubChem CID 139993356) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid
PubChem CID139993356
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid
SMILESO=C=CN1CCC(=O)N(CC(=O)O)CCC1=O
InChIInChI=1S/C10H12N2O5/c13-6-5-11-3-1-9(15)12(7-10(16)17)4-2-8(11)14/h5H,1-4,7H2,(H,16,17)
InChIKeyZDPXPFFYFVUPJF-UHFFFAOYSA-N
XLogP-1.13
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid?
The IUPAC name of 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid (CID 139993356) is 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid.
What is the SMILES notation for 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid?
The canonical SMILES for 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid is O=C=CN1CCC(=O)N(CC(=O)O)CCC1=O.
What is the InChIKey of 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid?
The InChIKey is ZDPXPFFYFVUPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c13-6-5-11-3-1-9(15)12(7-10(16)17)4-2-8(11)14/h5H,1-4,7H2,(H,16,17).
What are the key properties of 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid?
2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid has a molecular weight of 240.21 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dioxo-5-(2-oxoethenyl)-1,5-diazocan-1-yl]acetic acid is sourced from PubChem (CID 139993356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).