N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide

C10H13NO3 — CID 103708956

IUPACN-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESC#CCCCNC(=O)C1=COCCO1
InChIInChI=1S/C10H13NO3/c1-2-3-4-5-11-10(12)9-8-13-6-7-14-9/h1,8H,3-7H2,(H,11,12)
InChIKeyXFRQGSYZKIYVIJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.40
Rot. Bonds4

About N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide

N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 103708956) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID103708956
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC NameN-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESC#CCCCNC(=O)C1=COCCO1
InChIInChI=1S/C10H13NO3/c1-2-3-4-5-11-10(12)9-8-13-6-7-14-9/h1,8H,3-7H2,(H,11,12)
InChIKeyXFRQGSYZKIYVIJ-UHFFFAOYSA-N
XLogP0.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 103708956) is N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide is C#CCCCNC(=O)C1=COCCO1.
What is the InChIKey of N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is XFRQGSYZKIYVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-3-4-5-11-10(12)9-8-13-6-7-14-9/h1,8H,3-7H2,(H,11,12).
What are the key properties of N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 195.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-ynyl-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 103708956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).