3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile

C11H12N2 — CID 3045979

IUPAC3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#CCCC1C2C=CC(C2)C1C#N
InChIInChI=1S/C11H12N2/c12-5-1-2-10-8-3-4-9(6-8)11(10)7-13/h3-4,8-11H,1-2,6H2
InChIKeyPEMAPXPHTXIHAU-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.25
Rot. Bonds2

About 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile

3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 3045979) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID3045979
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#CCCC1C2C=CC(C2)C1C#N
InChIInChI=1S/C11H12N2/c12-5-1-2-10-8-3-4-9(6-8)11(10)7-13/h3-4,8-11H,1-2,6H2
InChIKeyPEMAPXPHTXIHAU-UHFFFAOYSA-N
XLogP2.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo(2.2.1)hept-5-ene-2-carbonitrile
CID 7218
Bicyclo(2.2.1)hept-5-ene-2,2,3,3-tetracarbonitrile
CID 138735
5-Norbornene-2,3-diacetonitrile
CID 548683
Malononitrile, (5-norbornenyl-2-ylmethylene)-
CID 31446
Exo-2-cyano-endo-2-methylnorborn-5-ene
CID 13483399
(2s)-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 253307
endo-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 12252457
(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 12252458
Bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
CID 245626
(1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile
CID 139090210
(endo)-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 10909557
rac-(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 11862172

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 3045979) is 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile is N#CCCC1C2C=CC(C2)C1C#N.
What is the InChIKey of 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is PEMAPXPHTXIHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c12-5-1-2-10-8-3-4-9(6-8)11(10)7-13/h3-4,8-11H,1-2,6H2.
What are the key properties of 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 3045979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).