2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C13H19NO2 — CID 23550656

IUPAC2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC#N)C(C2)C1C
InChIInChI=1S/C13H19NO2/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-5-3-4-14/h8-12H,3,5-7H2,1-2H3
InChIKeyNHJWINNGOLUPKP-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.37
Rot. Bonds3

About 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23550656) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID23550656
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC#N)C(C2)C1C
InChIInChI=1S/C13H19NO2/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-5-3-4-14/h8-12H,3,5-7H2,1-2H3
InChIKeyNHJWINNGOLUPKP-UHFFFAOYSA-N
XLogP2.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl alpha-cyano-2-norbornaneacetate
CID 260386
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
Methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 72819476
(1-Cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 71858391
(2-Cyanocyclohexyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 102556620
Ethyl 3-(3,3-dimethylbicyclo[2.2.1]heptan-2-yl)propanoate
CID 14201281
Ethyl alpha-cyanodecahydro-4,8,8-trimethyl-1,4-methanoazulene-9-propionate
CID 56842443
Ethyl alpha-cyano-3,3-dimethylbicyclo(2.2.1)heptane-2-propionate
CID 56842453
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3-methyl-, methyl ester
CID 296924
2-(1-Ethoxycarbonylpropan-2-yl)-3-(2-methyl-1-propyl)-bicyclo[2.2.1]heptane
CID 20150803

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 23550656) is 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCCC#N)C(C2)C1C.
What is the InChIKey of 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NHJWINNGOLUPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-5-3-4-14/h8-12H,3,5-7H2,1-2H3.
What are the key properties of 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23550656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).