5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid

C14H17NO6 — CID 67620695

IUPAC5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid
SMILESCc1nc(C(=O)O)c(C(=O)O)c(C)c1C1OCCCCO1
InChIInChI=1S/C14H17NO6/c1-7-9(14-20-5-3-4-6-21-14)8(2)15-11(13(18)19)10(7)12(16)17/h14H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGFMURWMRKCRFHE-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.92
Rot. Bonds3

About 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid

5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid (PubChem CID 67620695) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid
PubChem CID67620695
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid
SMILESCc1nc(C(=O)O)c(C(=O)O)c(C)c1C1OCCCCO1
InChIInChI=1S/C14H17NO6/c1-7-9(14-20-5-3-4-6-21-14)8(2)15-11(13(18)19)10(7)12(16)17/h14H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGFMURWMRKCRFHE-UHFFFAOYSA-N
XLogP1.92
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid?
The IUPAC name of 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid (CID 67620695) is 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid.
What is the SMILES notation for 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid?
The canonical SMILES for 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid is Cc1nc(C(=O)O)c(C(=O)O)c(C)c1C1OCCCCO1.
What is the InChIKey of 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid?
The InChIKey is GFMURWMRKCRFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-7-9(14-20-5-3-4-6-21-14)8(2)15-11(13(18)19)10(7)12(16)17/h14H,3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid?
5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxepan-2-yl)-4,6-dimethylpyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 67620695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).