2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C12H17NO3 — CID 106824764

IUPAC2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCOC1CC(O)(C2(C#N)CC3CCC2O3)C1
InChIInChI=1S/C12H17NO3/c1-15-9-5-12(14,6-9)11(7-13)4-8-2-3-10(11)16-8/h8-10,14H,2-6H2,1H3
InChIKeyVMGPOQLFQSFQCB-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.99
Rot. Bonds2

About 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 106824764) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID106824764
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCOC1CC(O)(C2(C#N)CC3CCC2O3)C1
InChIInChI=1S/C12H17NO3/c1-15-9-5-12(14,6-9)11(7-13)4-8-2-3-10(11)16-8/h8-10,14H,2-6H2,1H3
InChIKeyVMGPOQLFQSFQCB-UHFFFAOYSA-N
XLogP0.99
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-hydroxy-4-propan-2-ylcyclohexyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79131250
2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79132306
2-(1-hydroxy-2,2-dimethylcyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79863326
2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 114228394
2-(1-hydroxy-3-methoxycyclobutyl)acetonitrile
CID 106824751
2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513961
2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513924
2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65393153
1-amino-3-methoxycyclobutane-1-carbonitrile
CID 106822374
2-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)acetonitrile
CID 171953045
2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513963
2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79130391

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 106824764) is 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is COC1CC(O)(C2(C#N)CC3CCC2O3)C1.
What is the InChIKey of 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is VMGPOQLFQSFQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-15-9-5-12(14,6-9)11(7-13)4-8-2-3-10(11)16-8/h8-10,14H,2-6H2,1H3.
What are the key properties of 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 223.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 106824764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).