5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile

C10H13NO2 — CID 134342939

IUPAC5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile
SMILESCC1C2CC3C1OC(O)C3C2C#N
InChIInChI=1S/C10H13NO2/c1-4-5-2-6-8(7(5)3-11)10(12)13-9(4)6/h4-10,12H,2H2,1H3
InChIKeyIQIFXZYYPJKHSO-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.75
Rot. Bonds

About 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile

5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile (PubChem CID 134342939) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile
PubChem CID134342939
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile
SMILESCC1C2CC3C1OC(O)C3C2C#N
InChIInChI=1S/C10H13NO2/c1-4-5-2-6-8(7(5)3-11)10(12)13-9(4)6/h4-10,12H,2H2,1H3
InChIKeyIQIFXZYYPJKHSO-UHFFFAOYSA-N
XLogP0.75
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile?
The IUPAC name of 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile (CID 134342939) is 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile.
What is the SMILES notation for 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile?
The canonical SMILES for 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile is CC1C2CC3C1OC(O)C3C2C#N.
What is the InChIKey of 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile?
The InChIKey is IQIFXZYYPJKHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-5-2-6-8(7(5)3-11)10(12)13-9(4)6/h4-10,12H,2H2,1H3.
What are the key properties of 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile?
5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile is sourced from PubChem (CID 134342939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).