2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C16H19NO3 — CID 79130391

IUPAC2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCOc1ccc(C(O)C2(C#N)CC3CCC2O3)cc1
InChIInChI=1S/C16H19NO3/c1-2-19-12-5-3-11(4-6-12)15(18)16(10-17)9-13-7-8-14(16)20-13/h3-6,13-15,18H,2,7-9H2,1H3
InChIKeyCFVTXCIOPRTTMN-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.58
Rot. Bonds4

About 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 79130391) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID79130391
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCOc1ccc(C(O)C2(C#N)CC3CCC2O3)cc1
InChIInChI=1S/C16H19NO3/c1-2-19-12-5-3-11(4-6-12)15(18)16(10-17)9-13-7-8-14(16)20-13/h3-6,13-15,18H,2,7-9H2,1H3
InChIKeyCFVTXCIOPRTTMN-UHFFFAOYSA-N
XLogP2.58
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79130086
2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513924
[1-(dimethylamino)-4-methylcyclohexyl]-(4-ethoxyphenyl)methanol
CID 79061631
3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile
CID 171963241
1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79124023
(4-cyclopropyloxyphenyl)-(4-ethoxyphenyl)methanol
CID 114518502
(R)-(4-ethoxyphenyl)-piperidin-1-ium-4-ylmethanol
CID 7348196
2-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395649
3-(4-ethoxy-2-fluorophenyl)-8-oxabicyclo[3.2.1]octan-3-ol
CID 171955161
2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179045
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 79130391) is 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CCOc1ccc(C(O)C2(C#N)CC3CCC2O3)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is CFVTXCIOPRTTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-19-12-5-3-11(4-6-12)15(18)16(10-17)9-13-7-8-14(16)20-13/h3-6,13-15,18H,2,7-9H2,1H3.
What are the key properties of 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 273.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 79130391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).