5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide

C14H17NO3 — CID 68726884

IUPAC5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide
SMILESCCCNC(=O)C1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C14H17NO3/c1-2-8-15-14(16)13-10-17-12(9-18-13)11-6-4-3-5-7-11/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,15,16)
InChIKeyOXJHYQXHBMLGIT-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.52
Rot. Bonds4

About 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide

5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide (PubChem CID 68726884) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide
PubChem CID68726884
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide
SMILESCCCNC(=O)C1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C14H17NO3/c1-2-8-15-14(16)13-10-17-12(9-18-13)11-6-4-3-5-7-11/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,15,16)
InChIKeyOXJHYQXHBMLGIT-UHFFFAOYSA-N
XLogP2.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide (CID 68726884) is 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide is CCCNC(=O)C1=COC(C2=CC=CCC2)=CO1.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide?
The InChIKey is OXJHYQXHBMLGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-8-15-14(16)13-10-17-12(9-18-13)11-6-4-3-5-7-11/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,15,16).
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide?
5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide has a molecular weight of 247.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-N-propyl-1,4-dioxine-2-carboxamide is sourced from PubChem (CID 68726884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).