(E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one

C9H12N2O2 — CID 59812210

IUPAC(E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one
SMILES[C-]#[N+]/C(=C/C)C(=O)N1CCOCC1
InChIInChI=1S/C9H12N2O2/c1-3-8(10-2)9(12)11-4-6-13-7-5-11/h3H,4-7H2,1H3/b8-3+
InChIKeyLCVLEYINYIHVIY-FPYGCLRLSA-N
MW180.21 g/mol
LogP0.67
Rot. Bonds1

About (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one

(E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one (PubChem CID 59812210) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one
PubChem CID59812210
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one
SMILES[C-]#[N+]/C(=C/C)C(=O)N1CCOCC1
InChIInChI=1S/C9H12N2O2/c1-3-8(10-2)9(12)11-4-6-13-7-5-11/h3H,4-7H2,1H3/b8-3+
InChIKeyLCVLEYINYIHVIY-FPYGCLRLSA-N
XLogP0.67
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrole-2,5-dione, 1-methyl-3-(4-morpholinyl)-
CID 5302612
1-Methyl-5-morpholin-4-yl-2,3-dihydropyridin-6-one
CID 21137416
2-Morpholin-4-ylbut-2-enamide
CID 54468692
6-Methyl-1-(2-morpholin-4-ylethyl)pyridin-2-one
CID 84308898
N,N-dimethyl-2-morpholin-4-ylpent-2-enamide
CID 123633625
1-Methyl-3-morpholin-4-ylpyridin-2-one
CID 140320787
(Z)-3-ethoxy-2-isocyano-1-morpholin-4-ylprop-2-en-1-one
CID 145731512
(E)-3-ethoxy-2-isocyano-1-morpholin-4-ylprop-2-en-1-one
CID 145787385
(3Z)-4-ethenyl-3-ethylidene-6-(methoxymethyl)-1-methylpiperazin-2-one
CID 146270393
1-Ethyl-3-morpholin-4-ylpyridin-2-one
CID 150124309
2-[(2-Morpholin-4-ylacetyl)amino]but-2-enamide
CID 176272202
3-Methoxy-1,4-dimethyl-6-methylidenepiperazine-2,5-dione
CID 21764709

Frequently Asked Questions

What is the IUPAC name of (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one (CID 59812210) is (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one is [C-]#[N+]/C(=C/C)C(=O)N1CCOCC1.
What is the InChIKey of (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one?
The InChIKey is LCVLEYINYIHVIY-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-8(10-2)9(12)11-4-6-13-7-5-11/h3H,4-7H2,1H3/b8-3+.
What are the key properties of (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one?
(E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one has a molecular weight of 180.21 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-isocyano-1-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 59812210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).