cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate

C11H13NO2 — CID 140768451

IUPACcyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate
SMILES[C-]#[N+]C(=C)C(=O)OCC1CC=CCC1
InChIInChI=1S/C11H13NO2/c1-9(12-2)11(13)14-8-10-6-4-3-5-7-10/h3-4,10H,1,5-8H2
InChIKeyBWHBAVWZUCUBIX-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.32
Rot. Bonds3

About cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate

cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate (PubChem CID 140768451) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate
PubChem CID140768451
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namecyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate
SMILES[C-]#[N+]C(=C)C(=O)OCC1CC=CCC1
InChIInChI=1S/C11H13NO2/c1-9(12-2)11(13)14-8-10-6-4-3-5-7-10/h3-4,10H,1,5-8H2
InChIKeyBWHBAVWZUCUBIX-UHFFFAOYSA-N
XLogP2.32
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate (CID 140768451) is cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate is [C-]#[N+]C(=C)C(=O)OCC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate?
The InChIKey is BWHBAVWZUCUBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(12-2)11(13)14-8-10-6-4-3-5-7-10/h3-4,10H,1,5-8H2.
What are the key properties of cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate?
cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate has a molecular weight of 191.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate is sourced from PubChem (CID 140768451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).