methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H11NO2 — CID 12873863

IUPACmethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(C#N)CC2C=CC1C2
InChIInChI=1S/C10H11NO2/c1-13-9(12)10(6-11)5-7-2-3-8(10)4-7/h2-3,7-8H,4-5H2,1H3
InChIKeyDLJXRUWRBJUDKH-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.27
Rot. Bonds1

About methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12873863) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12873863
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(C#N)CC2C=CC1C2
InChIInChI=1S/C10H11NO2/c1-13-9(12)10(6-11)5-7-2-3-8(10)4-7/h2-3,7-8H,4-5H2,1H3
InChIKeyDLJXRUWRBJUDKH-UHFFFAOYSA-N
XLogP1.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12873863) is methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1(C#N)CC2C=CC1C2.
What is the InChIKey of methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DLJXRUWRBJUDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-13-9(12)10(6-11)5-7-2-3-8(10)4-7/h2-3,7-8H,4-5H2,1H3.
What are the key properties of methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 177.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12873863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).