(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate

C16H18N2O2 — CID 123586218

IUPAC(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate
SMILES[C-]#[N+]C12CC3CC(C#N)(C1)CC(OC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C16H18N2O2/c1-11(2)13(19)20-16-6-12-4-14(8-16,10-17)7-15(5-12,9-16)18-3/h12H,1,4-9H2,2H3
InChIKeyIPTKQHKFCXZDPI-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.01
Rot. Bonds2

About (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate

(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 123586218) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate
PubChem CID123586218
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate
SMILES[C-]#[N+]C12CC3CC(C#N)(C1)CC(OC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C16H18N2O2/c1-11(2)13(19)20-16-6-12-4-14(8-16,10-17)7-15(5-12,9-16)18-3/h12H,1,4-9H2,2H3
InChIKeyIPTKQHKFCXZDPI-UHFFFAOYSA-N
XLogP3.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
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'}

Analyze (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate (CID 123586218) is (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate is [C-]#[N+]C12CC3CC(C#N)(C1)CC(OC(=O)C(=C)C)(C3)C2.
What is the InChIKey of (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate?
The InChIKey is IPTKQHKFCXZDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11(2)13(19)20-16-6-12-4-14(8-16,10-17)7-15(5-12,9-16)18-3/h12H,1,4-9H2,2H3.
What are the key properties of (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate?
(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 123586218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).