3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile

C14H15N — CID 16688303

IUPAC3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile
SMILESN#Cc1cccc([C@H]2C[C@@H]3CC[C@H]2C3)c1
InChIInChI=1S/C14H15N/c15-9-11-2-1-3-12(7-11)14-8-10-4-5-13(14)6-10/h1-3,7,10,13-14H,4-6,8H2/t10-,13+,14-/m1/s1
InChIKeyRMZUSWJZQXFQGJ-DDTOSNHZSA-N
MW197.28 g/mol
LogP3.46
Rot. Bonds1

About 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile

3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile (PubChem CID 16688303) has the molecular formula C14H15N and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile
PubChem CID16688303
Molecular FormulaC14H15N
Molecular Weight197.28 g/mol
Exact Mass197.12
IUPAC Name3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile
SMILESN#Cc1cccc([C@H]2C[C@@H]3CC[C@H]2C3)c1
InChIInChI=1S/C14H15N/c15-9-11-2-1-3-12(7-11)14-8-10-4-5-13(14)6-10/h1-3,7,10,13-14H,4-6,8H2/t10-,13+,14-/m1/s1
InChIKeyRMZUSWJZQXFQGJ-DDTOSNHZSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,4R)-2-phenylbicyclo[2.2.1]heptane
CID 10965003
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3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile
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(1R,2R,4S)-2-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane
CID 101176008
3-[(2S)-oxiran-2-yl]benzonitrile
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3-(thian-4-yl)benzonitrile
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3-[2-[methyl(propyl)amino]cyclopropyl]benzonitrile
CID 174500203
3-(oxan-3-yl)benzonitrile
CID 175490796
3-pyrrolidin-3-ylbenzonitrile;hydrochloride
CID 139593331
3-(azepan-4-yl)benzonitrile
CID 141182585
3-[(1R)-3-oxocyclopentyl]benzonitrile
CID 162342996
[3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate
CID 7011642

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile?
The IUPAC name of 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile (CID 16688303) is 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile.
What is the SMILES notation for 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile?
The canonical SMILES for 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile is N#Cc1cccc([C@H]2C[C@@H]3CC[C@H]2C3)c1.
What is the InChIKey of 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile?
The InChIKey is RMZUSWJZQXFQGJ-DDTOSNHZSA-N. The full InChI is InChI=1S/C14H15N/c15-9-11-2-1-3-12(7-11)14-8-10-4-5-13(14)6-10/h1-3,7,10,13-14H,4-6,8H2/t10-,13+,14-/m1/s1.
What are the key properties of 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile?
3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile has a molecular weight of 197.28 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzonitrile is sourced from PubChem (CID 16688303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).