5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile

C19H18N2O6 — CID 19116981

IUPAC5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCn1c(O)c(C(=O)C2COc3ccccc3O2)c(C)c(C#N)c1=O
InChIInChI=1S/C19H18N2O6/c1-11-12(9-20)18(23)21(7-8-25-2)19(24)16(11)17(22)15-10-26-13-5-3-4-6-14(13)27-15/h3-6,15,24H,7-8,10H2,1-2H3
InChIKeyJURWKBOVXIACCT-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.40
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19116981) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19116981
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCn1c(O)c(C(=O)C2COc3ccccc3O2)c(C)c(C#N)c1=O
InChIInChI=1S/C19H18N2O6/c1-11-12(9-20)18(23)21(7-8-25-2)19(24)16(11)17(22)15-10-26-13-5-3-4-6-14(13)27-15/h3-6,15,24H,7-8,10H2,1-2H3
InChIKeyJURWKBOVXIACCT-UHFFFAOYSA-N
XLogP1.40
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 19116981) is 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCn1c(O)c(C(=O)C2COc3ccccc3O2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is JURWKBOVXIACCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-11-12(9-20)18(23)21(7-8-25-2)19(24)16(11)17(22)15-10-26-13-5-3-4-6-14(13)27-15/h3-6,15,24H,7-8,10H2,1-2H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 370.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19116981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).