N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C9H15NO4 — CID 47005425

IUPACN-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCOCCCNC(=O)C1=COCCO1
InChIInChI=1S/C9H15NO4/c1-12-4-2-3-10-9(11)8-7-13-5-6-14-8/h7H,2-6H2,1H3,(H,10,11)
InChIKeyLFJRCGCVNMENDT-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.03
Rot. Bonds5

About N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 47005425) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID47005425
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC NameN-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCOCCCNC(=O)C1=COCCO1
InChIInChI=1S/C9H15NO4/c1-12-4-2-3-10-9(11)8-7-13-5-6-14-8/h7H,2-6H2,1H3,(H,10,11)
InChIKeyLFJRCGCVNMENDT-UHFFFAOYSA-N
XLogP0.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 47005425) is N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is COCCCNC(=O)C1=COCCO1.
What is the InChIKey of N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is LFJRCGCVNMENDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-12-4-2-3-10-9(11)8-7-13-5-6-14-8/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 201.22 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 47005425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).