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

C9H13N — CID 131851939

IUPAC2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile
SMILESN#CC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H13N/c10-4-3-9-6-7-1-2-8(9)5-7/h7-9H,1-3,5-6H2/t7-,8+,9+/m0/s1
InChIKeyKZBGLYZJWBLKLA-DJLDLDEBSA-N
MW135.21 g/mol
LogP2.34
Rot. Bonds1

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

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile (PubChem CID 131851939) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile
PubChem CID131851939
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile
SMILESN#CC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H13N/c10-4-3-9-6-7-1-2-8(9)5-7/h7-9H,1-3,5-6H2/t7-,8+,9+/m0/s1
InChIKeyKZBGLYZJWBLKLA-DJLDLDEBSA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Norbornane-2-carbonitrile
CID 102231
Propionitrile, 3-(3-cyano-2-norbornyl)-
CID 297749
2-{Bicyclo[2.2.1]heptan-2-yl}acetonitrile
CID 260932
Bicyclo[2.2.1]heptane-2-carbonitrile, 3,5-dimethyl-
CID 113634
1,3-Dimethylbicyclo(2.2.1)heptane-2-carbonitrile
CID 121494105
4,7-Methano-1H-indenecarbonitrile, octahydro-
CID 175400
Bicyclo2.2.1heptane-2-carbonitrile, 1,3-dimethyl-
CID 113633
(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 11378477
(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 10964478
1,7,7-Trimethyl-bicyclo[2.2.1]heptane-2-carbonitrile
CID 18405550
3-(Trifluoromethyl)bicyclo[2.2.1]heptane-2,5-dicarbonitrile
CID 143087396
(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 11126237

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile?
The IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile (CID 131851939) is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile?
The canonical SMILES for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile is N#CC[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile?
The InChIKey is KZBGLYZJWBLKLA-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H13N/c10-4-3-9-6-7-1-2-8(9)5-7/h7-9H,1-3,5-6H2/t7-,8+,9+/m0/s1.
What are the key properties of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile?
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile has a molecular weight of 135.21 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetonitrile is sourced from PubChem (CID 131851939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).