1-(pyridine-2-carbonyl)azepane-2-carboxylic acid

C13H16N2O3 — CID 64559743

IUPAC1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccccn1
InChIInChI=1S/C13H16N2O3/c16-12(10-6-3-4-8-14-10)15-9-5-1-2-7-11(15)13(17)18/h3-4,6,8,11H,1-2,5,7,9H2,(H,17,18)
InChIKeyQAUCZWQXAUVBGQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.55
Rot. Bonds2

About 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid

1-(pyridine-2-carbonyl)azepane-2-carboxylic acid (PubChem CID 64559743) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
PubChem CID64559743
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccccn1
InChIInChI=1S/C13H16N2O3/c16-12(10-6-3-4-8-14-10)15-9-5-1-2-7-11(15)13(17)18/h3-4,6,8,11H,1-2,5,7,9H2,(H,17,18)
InChIKeyQAUCZWQXAUVBGQ-UHFFFAOYSA-N
XLogP1.55
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000
(2R)-1-(5,6-diphenylpyrazine-2-carbonyl)piperidine-2-carboxylic acid
CID 170715996
1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 126789127
1-(3-methylpyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64560694
1-(6-chloropyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 62241098
(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 97169127
1-(3-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 62339102
[2-(2-hydroxycyclopentyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 79545297
1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid
CID 64561466
1-(5-carbamoylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 119137717
1-(1-phenylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 119175836
[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 55187043

Frequently Asked Questions

What is the IUPAC name of 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid (CID 64559743) is 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1ccccn1.
What is the InChIKey of 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid?
The InChIKey is QAUCZWQXAUVBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12(10-6-3-4-8-14-10)15-9-5-1-2-7-11(15)13(17)18/h3-4,6,8,11H,1-2,5,7,9H2,(H,17,18).
What are the key properties of 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid?
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridine-2-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64559743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).