4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile

C16H16N2O3 — CID 63882931

IUPAC4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESCCOc1cc(CO)ccc1OCc1ccnc(C#N)c1
InChIInChI=1S/C16H16N2O3/c1-2-20-16-8-12(10-19)3-4-15(16)21-11-13-5-6-18-14(7-13)9-17/h3-8,19H,2,10-11H2,1H3
InChIKeyGSJFVMBFGZBSIT-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.42
Rot. Bonds6

About 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile

4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 63882931) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile
PubChem CID63882931
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESCCOc1cc(CO)ccc1OCc1ccnc(C#N)c1
InChIInChI=1S/C16H16N2O3/c1-2-20-16-8-12(10-19)3-4-15(16)21-11-13-5-6-18-14(7-13)9-17/h3-8,19H,2,10-11H2,1H3
InChIKeyGSJFVMBFGZBSIT-UHFFFAOYSA-N
XLogP2.42
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile (CID 63882931) is 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile is CCOc1cc(CO)ccc1OCc1ccnc(C#N)c1.
What is the InChIKey of 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is GSJFVMBFGZBSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-20-16-8-12(10-19)3-4-15(16)21-11-13-5-6-18-14(7-13)9-17/h3-8,19H,2,10-11H2,1H3.
What are the key properties of 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile?
4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 284.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63882931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).