(5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

C13H15NO4 — CID 88882801

IUPAC(5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1C2CC(C1OC)C(C#N)(C=O)C2
InChIInChI=1S/C13H15NO4/c1-3-10(16)18-11-8-4-9(12(11)17-2)13(5-8,6-14)7-15/h3,7-9,11-12H,1,4-5H2,2H3
InChIKeyQEZYBWBMEDWOOF-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.85
Rot. Bonds4

About (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

(5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 88882801) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name(5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID88882801
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1C2CC(C1OC)C(C#N)(C=O)C2
InChIInChI=1S/C13H15NO4/c1-3-10(16)18-11-8-4-9(12(11)17-2)13(5-8,6-14)7-15/h3,7-9,11-12H,1,4-5H2,2H3
InChIKeyQEZYBWBMEDWOOF-UHFFFAOYSA-N
XLogP0.85
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 88882801) is (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=CC(=O)OC1C2CC(C1OC)C(C#N)(C=O)C2.
What is the InChIKey of (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is QEZYBWBMEDWOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-10(16)18-11-8-4-9(12(11)17-2)13(5-8,6-14)7-15/h3,7-9,11-12H,1,4-5H2,2H3.
What are the key properties of (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
(5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-5-formyl-3-methoxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 88882801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).