ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile

C13H17NO2 — CID 144718283

IUPACethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
SMILESCC.N#Cc1ccccc1O[C@@H]1CCOC1
InChIInChI=1S/C11H11NO2.C2H6/c12-7-9-3-1-2-4-11(9)14-10-5-6-13-8-10;1-2/h1-4,10H,5-6,8H2;1-2H3/t10-;/m1./s1
InChIKeyKDLDXGVCSFHXJU-HNCPQSOCSA-N
MW219.28 g/mol
LogP2.75
Rot. Bonds2

About ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile

ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile (PubChem CID 144718283) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile.

Molecular Properties

Compound Nameethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
PubChem CID144718283
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
SMILESCC.N#Cc1ccccc1O[C@@H]1CCOC1
InChIInChI=1S/C11H11NO2.C2H6/c12-7-9-3-1-2-4-11(9)14-10-5-6-13-8-10;1-2/h1-4,10H,5-6,8H2;1-2H3/t10-;/m1./s1
InChIKeyKDLDXGVCSFHXJU-HNCPQSOCSA-N
XLogP2.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2-methoxyphenoxy)oxolane
CID 141103497
2-nitro-6-(oxolan-3-yloxy)benzonitrile
CID 66747016
2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
CID 117052792
2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile
CID 107534381
3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 117338061
2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride
CID 54592821
1-[2-(oxolan-3-yloxy)phenyl]ethanol
CID 63558983
2-methyl-3-(oxolan-3-yloxy)phenol
CID 63556982
2-(3-aminocyclopentyl)oxybenzonitrile
CID 79465196
3-(2-isocyanatophenoxy)oxolane
CID 71777823
5-amino-2-(oxan-3-yloxy)benzonitrile
CID 107134087

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile?
The IUPAC name of ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile (CID 144718283) is ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile.
What is the SMILES notation for ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile?
The canonical SMILES for ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile is CC.N#Cc1ccccc1O[C@@H]1CCOC1.
What is the InChIKey of ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile?
The InChIKey is KDLDXGVCSFHXJU-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H11NO2.C2H6/c12-7-9-3-1-2-4-11(9)14-10-5-6-13-8-10;1-2/h1-4,10H,5-6,8H2;1-2H3/t10-;/m1./s1.
What are the key properties of ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile?
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile is sourced from PubChem (CID 144718283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).