1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid

C13H16N2O4 — CID 64560700

IUPAC1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H16N2O4/c16-11-6-5-9(8-14-11)12(17)15-7-3-1-2-4-10(15)13(18)19/h5-6,8,10H,1-4,7H2,(H,14,16)(H,18,19)
InChIKeyXIYUCMZFVWQFQJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.84
Rot. Bonds2

About 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid

1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid (PubChem CID 64560700) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid
PubChem CID64560700
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H16N2O4/c16-11-6-5-9(8-14-11)12(17)15-7-3-1-2-4-10(15)13(18)19/h5-6,8,10H,1-4,7H2,(H,14,16)(H,18,19)
InChIKeyXIYUCMZFVWQFQJ-UHFFFAOYSA-N
XLogP0.84
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 43120481
N,N-dimethyl-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 43420149
5-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-1H-pyridin-2-one
CID 78989346
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyridin-2-one
CID 65320539
1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)azepane-2-carboxylic acid
CID 64559175
2-methyl-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 79364145
(2R)-1-(4-cyclohexylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119371394
3-methyl-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775469
1-(1H-pyrazole-4-carbonyl)piperidine-2-carboxylic acid
CID 43565596
1-[4-(cyclopropylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 120515009
1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355515
(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid
CID 124577139

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid (CID 64560700) is 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid?
The InChIKey is XIYUCMZFVWQFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-11-6-5-9(8-14-11)12(17)15-7-3-1-2-4-10(15)13(18)19/h5-6,8,10H,1-4,7H2,(H,14,16)(H,18,19).
What are the key properties of 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid?
1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64560700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).