N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide

C13H14N2O3 — CID 58186207

IUPACN-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide
SMILES[C-]#[N+]C12OC(=O)C3CC(CC31)C2NC(=O)C(=C)C
InChIInChI=1S/C13H14N2O3/c1-6(2)11(16)15-10-7-4-8-9(5-7)13(10,14-3)18-12(8)17/h7-10H,1,4-5H2,2H3,(H,15,16)
InChIKeyRJJQOBFWEKNZBT-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.88
Rot. Bonds2

About N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide

N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide (PubChem CID 58186207) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide
PubChem CID58186207
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide
SMILES[C-]#[N+]C12OC(=O)C3CC(CC31)C2NC(=O)C(=C)C
InChIInChI=1S/C13H14N2O3/c1-6(2)11(16)15-10-7-4-8-9(5-7)13(10,14-3)18-12(8)17/h7-10H,1,4-5H2,2H3,(H,15,16)
InChIKeyRJJQOBFWEKNZBT-UHFFFAOYSA-N
XLogP0.88
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide?
The IUPAC name of N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide (CID 58186207) is N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide?
The canonical SMILES for N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide is [C-]#[N+]C12OC(=O)C3CC(CC31)C2NC(=O)C(=C)C.
What is the InChIKey of N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide?
The InChIKey is RJJQOBFWEKNZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-6(2)11(16)15-10-7-4-8-9(5-7)13(10,14-3)18-12(8)17/h7-10H,1,4-5H2,2H3,(H,15,16).
What are the key properties of N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide?
N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide has a molecular weight of 246.27 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 58186207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).