3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile

C14H17NO4 — CID 79137320

IUPAC3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCOC2)c1OC
InChIInChI=1S/C14H17NO4/c1-17-11-5-3-4-10(12(11)18-2)13(16)14(8-15)6-7-19-9-14/h3-5,13,16H,6-7,9H2,1-2H3
InChIKeyMUTNOYBDYSLEDX-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.67
Rot. Bonds4

About 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile

3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile (PubChem CID 79137320) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
PubChem CID79137320
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCOC2)c1OC
InChIInChI=1S/C14H17NO4/c1-17-11-5-3-4-10(12(11)18-2)13(16)14(8-15)6-7-19-9-14/h3-5,13,16H,6-7,9H2,1-2H3
InChIKeyMUTNOYBDYSLEDX-UHFFFAOYSA-N
XLogP1.67
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79124724
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338238
3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114075797
4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile
CID 79136500
3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715861
3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114867087
4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile
CID 103348706
4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79136999
(1R,2S)-2-amino-1-(2,3-dimethoxyphenyl)propan-1-ol
CID 28743907
1-(2,3-dimethoxyphenyl)prop-2-yn-1-ol
CID 14037720
(2,3-dimethoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79901527

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile (CID 79137320) is 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile is COc1cccc(C(O)C2(C#N)CCOC2)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The InChIKey is MUTNOYBDYSLEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-11-5-3-4-10(12(11)18-2)13(16)14(8-15)6-7-19-9-14/h3-5,13,16H,6-7,9H2,1-2H3.
What are the key properties of 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile has a molecular weight of 263.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 79137320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).