2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one

C10H16N2O2 — CID 85819169

IUPAC2-isocyano-3-methyl-1-morpholin-4-ylbutan-1-one
SMILESCC(C)C(C(=O)N1CCOCC1)[N+]#[C-]
InChIInChI=1S/C10H16N2O2/c1-8(2)9(11-3)10(13)12-4-6-14-7-5-12/h8-9H,4-7H2,1-2H3
InChIKeyUCFNBNITABCXHP-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.60
Rot. Bonds2

About 2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one

2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one (PubChem CID 85819169) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-isocyano-3-methyl-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one
PubChem CID85819169
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-isocyano-3-methyl-1-morpholin-4-ylbutan-1-one
SMILESCC(C)C(C(=O)N1CCOCC1)[N+]#[C-]
InChIInChI=1S/C10H16N2O2/c1-8(2)9(11-3)10(13)12-4-6-14-7-5-12/h8-9H,4-7H2,1-2H3
InChIKeyUCFNBNITABCXHP-UHFFFAOYSA-N
XLogP0.60
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity248

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one (CID 85819169) is 2-isocyano-3-methyl-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one is CC(C)C(C(=O)N1CCOCC1)[N+]#[C-].
What is the InChIKey of 2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one?
The InChIKey is UCFNBNITABCXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8(2)9(11-3)10(13)12-4-6-14-7-5-12/h8-9H,4-7H2,1-2H3.
What are the key properties of 2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one?
2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one has a molecular weight of 196.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Isocyano-3-methyl-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 85819169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).