2-oxabicyclo[2.2.1]heptane-6-carbonitrile

C7H9NO — CID 117272606

IUPAC2-oxabicyclo[2.2.1]heptane-6-carbonitrile
SMILESN#CC1CC2COC1C2
InChIInChI=1S/C7H9NO/c8-3-6-1-5-2-7(6)9-4-5/h5-7H,1-2,4H2
InChIKeyAQRQZOWNWMVOAQ-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.93
Rot. Bonds

About 2-oxabicyclo[2.2.1]heptane-6-carbonitrile

2-oxabicyclo[2.2.1]heptane-6-carbonitrile (PubChem CID 117272606) has the molecular formula C7H9NO and a molecular weight of 123.16 g/mol. Its IUPAC name is 2-oxabicyclo[2.2.1]heptane-6-carbonitrile.

Molecular Properties

Compound Name2-oxabicyclo[2.2.1]heptane-6-carbonitrile
PubChem CID117272606
Molecular FormulaC7H9NO
Molecular Weight123.16 g/mol
Exact Mass123.07
IUPAC Name2-oxabicyclo[2.2.1]heptane-6-carbonitrile
SMILESN#CC1CC2COC1C2
InChIInChI=1S/C7H9NO/c8-3-6-1-5-2-7(6)9-4-5/h5-7H,1-2,4H2
InChIKeyAQRQZOWNWMVOAQ-UHFFFAOYSA-N
XLogP0.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile
CID 124836440
2-[2,4-bis(oxiran-2-yl)cyclopentyl]oxirane
CID 90112010
(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 6994024
bicyclo[2.2.1]heptane-2-carbonitrile;tetramethylsilane
CID 90949239
(1R,4R,5R,6R)-4-hydroxybicyclo[3.2.1]octane-6-carbonitrile
CID 11859739
cis-(1S,2S)-2-methylcyclopropane-1-carbonitrile
CID 58392287
(3S,4R)-3-methyloxane-4-carbonitrile
CID 99718652
4-aminooxane-3-carbonitrile
CID 105427274
(2R)-2-aminocyclopropane-1-carbonitrile;hydrochloride
CID 154574514
(3S,4S)-4-hydroxyoxolane-3-carbonitrile
CID 96563207
2-[2-(oxiran-1-ium-2-yl)-5-(oxiran-2-yl)cyclohexyl]oxirane
CID 163425462
cyclopentane-1,2-dicarbonitrile
CID 19807606

Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[2.2.1]heptane-6-carbonitrile?
The IUPAC name of 2-oxabicyclo[2.2.1]heptane-6-carbonitrile (CID 117272606) is 2-oxabicyclo[2.2.1]heptane-6-carbonitrile.
What is the SMILES notation for 2-oxabicyclo[2.2.1]heptane-6-carbonitrile?
The canonical SMILES for 2-oxabicyclo[2.2.1]heptane-6-carbonitrile is N#CC1CC2COC1C2.
What is the InChIKey of 2-oxabicyclo[2.2.1]heptane-6-carbonitrile?
The InChIKey is AQRQZOWNWMVOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c8-3-6-1-5-2-7(6)9-4-5/h5-7H,1-2,4H2.
What are the key properties of 2-oxabicyclo[2.2.1]heptane-6-carbonitrile?
2-oxabicyclo[2.2.1]heptane-6-carbonitrile has a molecular weight of 123.16 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.2.1]heptane-6-carbonitrile is sourced from PubChem (CID 117272606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).