2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C9H13NO — CID 65393153

IUPAC2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCC1(C#N)CC2CCC1O2
InChIInChI=1S/C9H13NO/c1-2-9(6-10)5-7-3-4-8(9)11-7/h7-8H,2-5H2,1H3
InChIKeyVDKQBWDRWIVNJP-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.86
Rot. Bonds1

About 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65393153) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65393153
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCC1(C#N)CC2CCC1O2
InChIInChI=1S/C9H13NO/c1-2-9(6-10)5-7-3-4-8(9)11-7/h7-8H,2-5H2,1H3
InChIKeyVDKQBWDRWIVNJP-UHFFFAOYSA-N
XLogP1.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513963
2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392535
2-(3-chloropropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 83262032
2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392945
2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79224602
2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 105410578
2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 107057311
2-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395649
2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395644
2-[2-(4-bromophenoxy)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65394608
2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392740
2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513924

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65393153) is 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CCC1(C#N)CC2CCC1O2.
What is the InChIKey of 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is VDKQBWDRWIVNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-9(6-10)5-7-3-4-8(9)11-7/h7-8H,2-5H2,1H3.
What are the key properties of 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65393153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).