cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate

C11H13NO2 — CID 118412914

IUPACcyclohexen-1-ylmethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC1=CCCCC1
InChIInChI=1S/C11H13NO2/c1-9(7-12)11(13)14-8-10-5-3-2-4-6-10/h5H,1-4,6,8H2
InChIKeyJLJYGMNGLFOQOB-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.11
Rot. Bonds3

About cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate

cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate (PubChem CID 118412914) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Namecyclohexen-1-ylmethyl 2-cyanoprop-2-enoate
PubChem CID118412914
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namecyclohexen-1-ylmethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC1=CCCCC1
InChIInChI=1S/C11H13NO2/c1-9(7-12)11(13)14-8-10-5-3-2-4-6-10/h5H,1-4,6,8H2
InChIKeyJLJYGMNGLFOQOB-UHFFFAOYSA-N
XLogP2.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(cycloocten-1-yl)acetate
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CID 11051874
4-(cyclohexen-1-yl)butanamide
CID 165359181
2-cyano-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropanamide
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2-(Cyclohex-1-en-1-yl)ethyl
CID 57423167

Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate?
The IUPAC name of cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate (CID 118412914) is cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate?
The canonical SMILES for cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCC1=CCCCC1.
What is the InChIKey of cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate?
The InChIKey is JLJYGMNGLFOQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(7-12)11(13)14-8-10-5-3-2-4-6-10/h5H,1-4,6,8H2.
What are the key properties of cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate?
cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate has a molecular weight of 191.23 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 118412914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).