2-(1-bicyclo[2.2.1]heptanyl)acetonitrile

C9H13N — CID 21414577

IUPAC2-(1-bicyclo[2.2.1]heptanyl)acetonitrile
SMILESN#CCC12CCC(CC1)C2
InChIInChI=1S/C9H13N/c10-6-5-9-3-1-8(7-9)2-4-9/h8H,1-5,7H2
InChIKeyRHYBTKFPFHJGLI-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.48
Rot. Bonds1

About 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile

2-(1-bicyclo[2.2.1]heptanyl)acetonitrile (PubChem CID 21414577) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.1]heptanyl)acetonitrile
PubChem CID21414577
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-(1-bicyclo[2.2.1]heptanyl)acetonitrile
SMILESN#CCC12CCC(CC1)C2
InChIInChI=1S/C9H13N/c10-6-5-9-3-1-8(7-9)2-4-9/h8H,1-5,7H2
InChIKeyRHYBTKFPFHJGLI-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-Dimethylbicyclo(2.2.1)heptane-2-carbonitrile
CID 121494105
Bicyclo2.2.1heptane-2-carbonitrile, 1,3-dimethyl-
CID 113633
1,7,7-Trimethyl-bicyclo[2.2.1]heptane-2-carbonitrile
CID 18405550
Bicyclo[2.2.1]heptane-1-carbonitrile
CID 517818
3,3-Dimethylbicyclo[2.2.1]heptane-2-carbonitrile
CID 21186841
4-Fluorobicyclo[2.2.1]heptane-1-carbonitrile
CID 21634307
4-(Trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonitrile
CID 137943764
(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile
CID 12754146
2-Methylbicyclo[2.2.1]heptane-2-carbonitrile
CID 12754145
2-Methylbicyclo[2.2.1]heptane-1-carbonitrile
CID 13725027
Bicyclo[2.2.1]heptane-1,2-dicarbonitrile
CID 17902147
2-(1-Methyl-2-bicyclo[2.2.1]heptanyl)acetonitrile
CID 19377136

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile?
The IUPAC name of 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile (CID 21414577) is 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile.
What is the SMILES notation for 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile?
The canonical SMILES for 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile is N#CCC12CCC(CC1)C2.
What is the InChIKey of 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile?
The InChIKey is RHYBTKFPFHJGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c10-6-5-9-3-1-8(7-9)2-4-9/h8H,1-5,7H2.
What are the key properties of 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile?
2-(1-bicyclo[2.2.1]heptanyl)acetonitrile has a molecular weight of 135.21 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[2.2.1]heptanyl)acetonitrile is sourced from PubChem (CID 21414577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).