(1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate

C13H17NO2 — CID 71858391

IUPAC(1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESN#CC1(OC(=O)C2CC3CCC2C3)CCC1
InChIInChI=1S/C13H17NO2/c14-8-13(4-1-5-13)16-12(15)11-7-9-2-3-10(11)6-9/h9-11H,1-7H2
InChIKeyKCJSTZKMZKBJJK-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.41
Rot. Bonds2

About (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate

(1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 71858391) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID71858391
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESN#CC1(OC(=O)C2CC3CCC2C3)CCC1
InChIInChI=1S/C13H17NO2/c14-8-13(4-1-5-13)16-12(15)11-7-9-2-3-10(11)6-9/h9-11H,1-7H2
InChIKeyKCJSTZKMZKBJJK-UHFFFAOYSA-N
XLogP2.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate (CID 71858391) is (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate is N#CC1(OC(=O)C2CC3CCC2C3)CCC1.
What is the InChIKey of (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KCJSTZKMZKBJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c14-8-13(4-1-5-13)16-12(15)11-7-9-2-3-10(11)6-9/h9-11H,1-7H2.
What are the key properties of (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate?
(1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 71858391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).