1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate

C12H15NO2 — CID 174781649

IUPAC1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)=CC1CCCC1
InChIInChI=1S/C12H15NO2/c1-9(8-13)12(14)15-10(2)7-11-5-3-4-6-11/h7,11H,1,3-6H2,2H3
InChIKeyCXJHKDFADKBUOP-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.70
Rot. Bonds3

About 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate

1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate (PubChem CID 174781649) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate
PubChem CID174781649
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)=CC1CCCC1
InChIInChI=1S/C12H15NO2/c1-9(8-13)12(14)15-10(2)7-11-5-3-4-6-11/h7,11H,1,3-6H2,2H3
InChIKeyCXJHKDFADKBUOP-UHFFFAOYSA-N
XLogP2.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate?
The IUPAC name of 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate (CID 174781649) is 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)=CC1CCCC1.
What is the InChIKey of 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate?
The InChIKey is CXJHKDFADKBUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(8-13)12(14)15-10(2)7-11-5-3-4-6-11/h7,11H,1,3-6H2,2H3.
What are the key properties of 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate?
1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate is sourced from PubChem (CID 174781649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).