methyl 2-cyclohexylidene-2-isocyanoacetate

C10H13NO2 — CID 71403612

IUPACmethyl 2-cyclohexylidene-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OC)=C1CCCCC1
InChIInChI=1S/C10H13NO2/c1-11-9(10(12)13-2)8-6-4-3-5-7-8/h3-7H2,2H3
InChIKeyFLMASAJLZJNFQH-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.30
Rot. Bonds1

About methyl 2-cyclohexylidene-2-isocyanoacetate

methyl 2-cyclohexylidene-2-isocyanoacetate (PubChem CID 71403612) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 2-cyclohexylidene-2-isocyanoacetate.

Molecular Properties

Compound Namemethyl 2-cyclohexylidene-2-isocyanoacetate
PubChem CID71403612
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 2-cyclohexylidene-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OC)=C1CCCCC1
InChIInChI=1S/C10H13NO2/c1-11-9(10(12)13-2)8-6-4-3-5-7-8/h3-7H2,2H3
InChIKeyFLMASAJLZJNFQH-UHFFFAOYSA-N
XLogP2.30
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2-cyclohexylidene-2-isocyanoacetate?
The IUPAC name of methyl 2-cyclohexylidene-2-isocyanoacetate (CID 71403612) is methyl 2-cyclohexylidene-2-isocyanoacetate.
What is the SMILES notation for methyl 2-cyclohexylidene-2-isocyanoacetate?
The canonical SMILES for methyl 2-cyclohexylidene-2-isocyanoacetate is [C-]#[N+]C(C(=O)OC)=C1CCCCC1.
What is the InChIKey of methyl 2-cyclohexylidene-2-isocyanoacetate?
The InChIKey is FLMASAJLZJNFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11-9(10(12)13-2)8-6-4-3-5-7-8/h3-7H2,2H3.
What are the key properties of methyl 2-cyclohexylidene-2-isocyanoacetate?
methyl 2-cyclohexylidene-2-isocyanoacetate has a molecular weight of 179.22 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexylidene-2-isocyanoacetate is sourced from PubChem (CID 71403612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).