2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile

C13H19NO2 — CID 125469455

IUPAC2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile
SMILESN#CC[C@@H]1C2CCC(CC2)[C@@H]1C1OCCO1
InChIInChI=1S/C13H19NO2/c14-6-5-11-9-1-3-10(4-2-9)12(11)13-15-7-8-16-13/h9-13H,1-5,7-8H2/t9?,10?,11-,12+/m1/s1
InChIKeyKIBINIVZZXSOAB-HCWSGVFWSA-N
MW221.30 g/mol
LogP2.33
Rot. Bonds2

About 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile

2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile (PubChem CID 125469455) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile
PubChem CID125469455
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile
SMILESN#CC[C@@H]1C2CCC(CC2)[C@@H]1C1OCCO1
InChIInChI=1S/C13H19NO2/c14-6-5-11-9-1-3-10(4-2-9)12(11)13-15-7-8-16-13/h9-13H,1-5,7-8H2/t9?,10?,11-,12+/m1/s1
InChIKeyKIBINIVZZXSOAB-HCWSGVFWSA-N
XLogP2.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile with MolForge

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Related Compounds

2-(2-cyclopropyl-1,3-dioxolan-4-yl)acetonitrile
CID 117170053
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
2-(1,3-oxathiolan-2-yl)acetonitrile
CID 178200124
N,N-diethylethanamine;2-(oxolan-2-yl)acetonitrile
CID 158767519
2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile
CID 138979606
2-(oxan-3-yl)acetonitrile
CID 25220429
4-(7-bicyclo[2.2.1]heptanyl)butanenitrile
CID 21392670
2-cycloundecylacetonitrile
CID 89159933
2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane
CID 126610177
2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile
CID 130761651
4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile
CID 12025669
2-(4-propan-2-ylmorpholin-2-yl)acetonitrile
CID 64534117

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile?
The IUPAC name of 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile (CID 125469455) is 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile.
What is the SMILES notation for 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile?
The canonical SMILES for 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile is N#CC[C@@H]1C2CCC(CC2)[C@@H]1C1OCCO1.
What is the InChIKey of 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile?
The InChIKey is KIBINIVZZXSOAB-HCWSGVFWSA-N. The full InChI is InChI=1S/C13H19NO2/c14-6-5-11-9-1-3-10(4-2-9)12(11)13-15-7-8-16-13/h9-13H,1-5,7-8H2/t9?,10?,11-,12+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile?
2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile has a molecular weight of 221.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile is sourced from PubChem (CID 125469455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).