5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione

C6H7NO4 — CID 117274137

IUPAC5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione
SMILESO=C1OC2CNCC2OC1=O
InChIInChI=1S/C6H7NO4/c8-5-6(9)11-4-2-7-1-3(4)10-5/h3-4,7H,1-2H2
InChIKeyYMKYDAMLZQJJIT-UHFFFAOYSA-N
MW157.12 g/mol
LogP-1.57
Rot. Bonds

About 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione

5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione (PubChem CID 117274137) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione
PubChem CID117274137
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione
SMILESO=C1OC2CNCC2OC1=O
InChIInChI=1S/C6H7NO4/c8-5-6(9)11-4-2-7-1-3(4)10-5/h3-4,7H,1-2H2
InChIKeyYMKYDAMLZQJJIT-UHFFFAOYSA-N
XLogP-1.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione?
The IUPAC name of 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione (CID 117274137) is 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione.
What is the SMILES notation for 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione?
The canonical SMILES for 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione is O=C1OC2CNCC2OC1=O.
What is the InChIKey of 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione?
The InChIKey is YMKYDAMLZQJJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c8-5-6(9)11-4-2-7-1-3(4)10-5/h3-4,7H,1-2H2.
What are the key properties of 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione?
5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione has a molecular weight of 157.12 g/mol, XLogP of -1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione is sourced from PubChem (CID 117274137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).