4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile

C14H17NO3 — CID 79129672

IUPAC4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
SMILESCOc1ccccc1C(O)C1(C#N)CCOCC1
InChIInChI=1S/C14H17NO3/c1-17-12-5-3-2-4-11(12)13(16)14(10-15)6-8-18-9-7-14/h2-5,13,16H,6-9H2,1H3
InChIKeyCWWXXBSYZKWFMG-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.05
Rot. Bonds3

About 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile

4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile (PubChem CID 79129672) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
PubChem CID79129672
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
SMILESCOc1ccccc1C(O)C1(C#N)CCOCC1
InChIInChI=1S/C14H17NO3/c1-17-12-5-3-2-4-11(12)13(16)14(10-15)6-8-18-9-7-14/h2-5,13,16H,6-9H2,1H3
InChIKeyCWWXXBSYZKWFMG-UHFFFAOYSA-N
XLogP2.05
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 79137320
4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile
CID 79136500
4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79136999
4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile
CID 103348706
1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79124724
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136305
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338238
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 104819037
2-[hydroxy-(2-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79129814
1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79136881

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile (CID 79129672) is 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile is COc1ccccc1C(O)C1(C#N)CCOCC1.
What is the InChIKey of 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile?
The InChIKey is CWWXXBSYZKWFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-17-12-5-3-2-4-11(12)13(16)14(10-15)6-8-18-9-7-14/h2-5,13,16H,6-9H2,1H3.
What are the key properties of 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile?
4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile has a molecular weight of 247.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 79129672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).