6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde

C15H13NO4 — CID 82517559

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde
SMILESCn1c(-c2ccc3c(c2)OCCO3)ccc(C=O)c1=O
InChIInChI=1S/C15H13NO4/c1-16-12(4-2-11(9-17)15(16)18)10-3-5-13-14(8-10)20-7-6-19-13/h2-5,8-9H,6-7H2,1H3
InChIKeyKENQBORWPNBJIB-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.64
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde (PubChem CID 82517559) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde
PubChem CID82517559
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde
SMILESCn1c(-c2ccc3c(c2)OCCO3)ccc(C=O)c1=O
InChIInChI=1S/C15H13NO4/c1-16-12(4-2-11(9-17)15(16)18)10-3-5-13-14(8-10)20-7-6-19-13/h2-5,8-9H,6-7H2,1H3
InChIKeyKENQBORWPNBJIB-UHFFFAOYSA-N
XLogP1.64
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 82099838
1-methyl-6-(4-methylphenyl)-2-oxopyridine-3-carbaldehyde
CID 82520943
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
CID 82089762
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde
CID 61266666
1-methyl-2-oxo-6-(3-propan-2-yloxyphenyl)pyridine-3-carbaldehyde
CID 82518296
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
CID 82099267
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone
CID 82132469
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-4-carbaldehyde
CID 61266108
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylmethoxybenzaldehyde
CID 172650789
1-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyridine-3-carbonitrile
CID 82517528
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde (CID 82517559) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde is Cn1c(-c2ccc3c(c2)OCCO3)ccc(C=O)c1=O.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde?
The InChIKey is KENQBORWPNBJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-16-12(4-2-11(9-17)15(16)18)10-3-5-13-14(8-10)20-7-6-19-13/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde has a molecular weight of 271.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde is sourced from PubChem (CID 82517559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).