4H-1,3-dioxine-4-carboxamide

C5H7NO3 — CID 175760156

IUPAC4H-1,3-dioxine-4-carboxamide
SMILESNC(=O)C1C=COCO1
InChIInChI=1S/C5H7NO3/c6-5(7)4-1-2-8-3-9-4/h1-2,4H,3H2,(H2,6,7)
InChIKeyOAPQOWXVPLIWET-UHFFFAOYSA-N
MW129.11 g/mol
LogP-0.64
Rot. Bonds1

About 4H-1,3-dioxine-4-carboxamide

4H-1,3-dioxine-4-carboxamide (PubChem CID 175760156) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 4H-1,3-dioxine-4-carboxamide.

Molecular Properties

Compound Name4H-1,3-dioxine-4-carboxamide
PubChem CID175760156
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name4H-1,3-dioxine-4-carboxamide
SMILESNC(=O)C1C=COCO1
InChIInChI=1S/C5H7NO3/c6-5(7)4-1-2-8-3-9-4/h1-2,4H,3H2,(H2,6,7)
InChIKeyOAPQOWXVPLIWET-UHFFFAOYSA-N
XLogP-0.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-1,3-dioxine-4-carboxamide?
The IUPAC name of 4H-1,3-dioxine-4-carboxamide (CID 175760156) is 4H-1,3-dioxine-4-carboxamide.
What is the SMILES notation for 4H-1,3-dioxine-4-carboxamide?
The canonical SMILES for 4H-1,3-dioxine-4-carboxamide is NC(=O)C1C=COCO1.
What is the InChIKey of 4H-1,3-dioxine-4-carboxamide?
The InChIKey is OAPQOWXVPLIWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c6-5(7)4-1-2-8-3-9-4/h1-2,4H,3H2,(H2,6,7).
What are the key properties of 4H-1,3-dioxine-4-carboxamide?
4H-1,3-dioxine-4-carboxamide has a molecular weight of 129.11 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-dioxine-4-carboxamide is sourced from PubChem (CID 175760156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).