2-methylidene-1,3-dioxepane;prop-2-enamide

C9H15NO3 — CID 175592336

IUPAC2-methylidene-1,3-dioxepane;prop-2-enamide
SMILESC=C1OCCCCO1.C=CC(N)=O
InChIInChI=1S/C6H10O2.C3H5NO/c1-6-7-4-2-3-5-8-6;1-2-3(4)5/h1-5H2;2H,1H2,(H2,4,5)
InChIKeyLPHMAPSPLCJBHD-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.94
Rot. Bonds1

About 2-methylidene-1,3-dioxepane;prop-2-enamide

2-methylidene-1,3-dioxepane;prop-2-enamide (PubChem CID 175592336) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methylidene-1,3-dioxepane;prop-2-enamide.

Molecular Properties

Compound Name2-methylidene-1,3-dioxepane;prop-2-enamide
PubChem CID175592336
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methylidene-1,3-dioxepane;prop-2-enamide
SMILESC=C1OCCCCO1.C=CC(N)=O
InChIInChI=1S/C6H10O2.C3H5NO/c1-6-7-4-2-3-5-8-6;1-2-3(4)5/h1-5H2;2H,1H2,(H2,4,5)
InChIKeyLPHMAPSPLCJBHD-UHFFFAOYSA-N
XLogP0.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1,3-dioxepane;prop-2-enamide?
The IUPAC name of 2-methylidene-1,3-dioxepane;prop-2-enamide (CID 175592336) is 2-methylidene-1,3-dioxepane;prop-2-enamide.
What is the SMILES notation for 2-methylidene-1,3-dioxepane;prop-2-enamide?
The canonical SMILES for 2-methylidene-1,3-dioxepane;prop-2-enamide is C=C1OCCCCO1.C=CC(N)=O.
What is the InChIKey of 2-methylidene-1,3-dioxepane;prop-2-enamide?
The InChIKey is LPHMAPSPLCJBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H5NO/c1-6-7-4-2-3-5-8-6;1-2-3(4)5/h1-5H2;2H,1H2,(H2,4,5).
What are the key properties of 2-methylidene-1,3-dioxepane;prop-2-enamide?
2-methylidene-1,3-dioxepane;prop-2-enamide has a molecular weight of 185.22 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1,3-dioxepane;prop-2-enamide is sourced from PubChem (CID 175592336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).