2-isocyano-1-morpholin-4-ylbutan-1-one

C9H14N2O2 — CID 134865549

IUPAC2-isocyano-1-morpholin-4-ylbutan-1-one
SMILES[C-]#[N+]C(CC)C(=O)N1CCOCC1
InChIInChI=1S/C9H14N2O2/c1-3-8(10-2)9(12)11-4-6-13-7-5-11/h8H,3-7H2,1H3
InChIKeyNWYJQKMLAJHTQO-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.54
Rot. Bonds2

About 2-isocyano-1-morpholin-4-ylbutan-1-one

2-isocyano-1-morpholin-4-ylbutan-1-one (PubChem CID 134865549) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-isocyano-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name2-isocyano-1-morpholin-4-ylbutan-1-one
PubChem CID134865549
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-isocyano-1-morpholin-4-ylbutan-1-one
SMILES[C-]#[N+]C(CC)C(=O)N1CCOCC1
InChIInChI=1S/C9H14N2O2/c1-3-8(10-2)9(12)11-4-6-13-7-5-11/h8H,3-7H2,1H3
InChIKeyNWYJQKMLAJHTQO-UHFFFAOYSA-N
XLogP0.54
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione
CID 101234827
(2R)-2-hydroxy-1-morpholin-4-ylbutan-1-one
CID 69457105
2-chloro-1-morpholin-4-ylbutan-1-one
CID 62226878
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
(2S)-2-hydroxy-3-methyl-1-morpholin-4-ylbutan-1-one
CID 69460030
[(2R,3R)-3-methyl-1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentan-2-yl]azanium
CID 7452509
2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
CID 134865492
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
(2R)-2-ethyl-4-morpholin-4-yl-4-oxobutanoic acid
CID 59930843
2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfinylbutanoic acid
CID 105355499
(2R)-2-amino-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 156637014
(2R)-2-amino-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
CID 1121708

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 2-isocyano-1-morpholin-4-ylbutan-1-one (CID 134865549) is 2-isocyano-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 2-isocyano-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 2-isocyano-1-morpholin-4-ylbutan-1-one is [C-]#[N+]C(CC)C(=O)N1CCOCC1.
What is the InChIKey of 2-isocyano-1-morpholin-4-ylbutan-1-one?
The InChIKey is NWYJQKMLAJHTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-8(10-2)9(12)11-4-6-13-7-5-11/h8H,3-7H2,1H3.
What are the key properties of 2-isocyano-1-morpholin-4-ylbutan-1-one?
2-isocyano-1-morpholin-4-ylbutan-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 134865549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).