5H-1,4-dioxepine-5-carboxamide

C6H7NO3 — CID 69413368

IUPAC5H-1,4-dioxepine-5-carboxamide
SMILESNC(=O)C1C=COC=CO1
InChIInChI=1S/C6H7NO3/c7-6(8)5-1-2-9-3-4-10-5/h1-5H,(H2,7,8)
InChIKeyLEWZZAGWGRWVBZ-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.13
Rot. Bonds1

About 5H-1,4-dioxepine-5-carboxamide

5H-1,4-dioxepine-5-carboxamide (PubChem CID 69413368) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 5H-1,4-dioxepine-5-carboxamide.

Molecular Properties

Compound Name5H-1,4-dioxepine-5-carboxamide
PubChem CID69413368
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name5H-1,4-dioxepine-5-carboxamide
SMILESNC(=O)C1C=COC=CO1
InChIInChI=1S/C6H7NO3/c7-6(8)5-1-2-9-3-4-10-5/h1-5H,(H2,7,8)
InChIKeyLEWZZAGWGRWVBZ-UHFFFAOYSA-N
XLogP-0.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5H-1,4-dioxepine-5-carboxamide?
The IUPAC name of 5H-1,4-dioxepine-5-carboxamide (CID 69413368) is 5H-1,4-dioxepine-5-carboxamide.
What is the SMILES notation for 5H-1,4-dioxepine-5-carboxamide?
The canonical SMILES for 5H-1,4-dioxepine-5-carboxamide is NC(=O)C1C=COC=CO1.
What is the InChIKey of 5H-1,4-dioxepine-5-carboxamide?
The InChIKey is LEWZZAGWGRWVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c7-6(8)5-1-2-9-3-4-10-5/h1-5H,(H2,7,8).
What are the key properties of 5H-1,4-dioxepine-5-carboxamide?
5H-1,4-dioxepine-5-carboxamide has a molecular weight of 141.13 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,4-dioxepine-5-carboxamide is sourced from PubChem (CID 69413368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).