6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde

C13H16N2O3 — CID 79158509

IUPAC6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde
SMILESCc1ccc(OC2CCCCNC2=O)c(C=O)n1
InChIInChI=1S/C13H16N2O3/c1-9-5-6-11(10(8-16)15-9)18-12-4-2-3-7-14-13(12)17/h5-6,8,12H,2-4,7H2,1H3,(H,14,17)
InChIKeyQAQHHYZTXWVLPY-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.25
Rot. Bonds3

About 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde

6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde (PubChem CID 79158509) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde
PubChem CID79158509
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde
SMILESCc1ccc(OC2CCCCNC2=O)c(C=O)n1
InChIInChI=1S/C13H16N2O3/c1-9-5-6-11(10(8-16)15-9)18-12-4-2-3-7-14-13(12)17/h5-6,8,12H,2-4,7H2,1H3,(H,14,17)
InChIKeyQAQHHYZTXWVLPY-UHFFFAOYSA-N
XLogP1.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde?
The IUPAC name of 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde (CID 79158509) is 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde.
What is the SMILES notation for 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde?
The canonical SMILES for 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde is Cc1ccc(OC2CCCCNC2=O)c(C=O)n1.
What is the InChIKey of 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde?
The InChIKey is QAQHHYZTXWVLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-5-6-11(10(8-16)15-9)18-12-4-2-3-7-14-13(12)17/h5-6,8,12H,2-4,7H2,1H3,(H,14,17).
What are the key properties of 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde?
6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde has a molecular weight of 248.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde is sourced from PubChem (CID 79158509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).