6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid

C13H18N2O2 — CID 106903922

IUPAC6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCCCCC2)n1
InChIInChI=1S/C13H18N2O2/c16-13(17)12-7-5-6-11(14-12)10-15-8-3-1-2-4-9-15/h5-7H,1-4,8-10H2,(H,16,17)
InChIKeyCFYKSVAABDSLDX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.16
Rot. Bonds3

About 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid

6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid (PubChem CID 106903922) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
PubChem CID106903922
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCCCCC2)n1
InChIInChI=1S/C13H18N2O2/c16-13(17)12-7-5-6-11(14-12)10-15-8-3-1-2-4-9-15/h5-7H,1-4,8-10H2,(H,16,17)
InChIKeyCFYKSVAABDSLDX-UHFFFAOYSA-N
XLogP2.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid (CID 106903922) is 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid?
The InChIKey is CFYKSVAABDSLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-13(17)12-7-5-6-11(14-12)10-15-8-3-1-2-4-9-15/h5-7H,1-4,8-10H2,(H,16,17).
What are the key properties of 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid?
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 106903922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).