(2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one

C12H17N3O2 — CID 21303386

IUPAC(2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one
SMILESCCCn1cnc(/C=C2/OCCN(C)C2=O)c1
InChIInChI=1S/C12H17N3O2/c1-3-4-15-8-10(13-9-15)7-11-12(16)14(2)5-6-17-11/h7-9H,3-6H2,1-2H3/b11-7+
InChIKeyIZIMDENGABYBKK-YRNVUSSQSA-N
MW235.29 g/mol
LogP1.12
Rot. Bonds3

About (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one

(2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one (PubChem CID 21303386) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one.

Molecular Properties

Compound Name(2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one
PubChem CID21303386
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one
SMILESCCCn1cnc(/C=C2/OCCN(C)C2=O)c1
InChIInChI=1S/C12H17N3O2/c1-3-4-15-8-10(13-9-15)7-11-12(16)14(2)5-6-17-11/h7-9H,3-6H2,1-2H3/b11-7+
InChIKeyIZIMDENGABYBKK-YRNVUSSQSA-N
XLogP1.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one?
The IUPAC name of (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one (CID 21303386) is (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one.
What is the SMILES notation for (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one?
The canonical SMILES for (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one is CCCn1cnc(/C=C2/OCCN(C)C2=O)c1.
What is the InChIKey of (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one?
The InChIKey is IZIMDENGABYBKK-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-4-15-8-10(13-9-15)7-11-12(16)14(2)5-6-17-11/h7-9H,3-6H2,1-2H3/b11-7+.
What are the key properties of (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one?
(2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one has a molecular weight of 235.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-2-[(1-propylimidazol-4-yl)methylidene]morpholin-3-one is sourced from PubChem (CID 21303386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).