1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid

C14H17BrN2O4 — CID 64560308

IUPAC1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C14H17BrN2O4/c15-10-5-6-12(18)16(8-10)9-13(19)17-7-3-1-2-4-11(17)14(20)21/h5-6,8,11H,1-4,7,9H2,(H,20,21)
InChIKeyZTDHDVRAXNKRRA-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.47
Rot. Bonds3

About 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid

1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid (PubChem CID 64560308) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid
PubChem CID64560308
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C14H17BrN2O4/c15-10-5-6-12(18)16(8-10)9-13(19)17-7-3-1-2-4-11(17)14(20)21/h5-6,8,11H,1-4,7,9H2,(H,20,21)
InChIKeyZTDHDVRAXNKRRA-UHFFFAOYSA-N
XLogP1.47
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid (CID 64560308) is 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid?
The InChIKey is ZTDHDVRAXNKRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-10-5-6-12(18)16(8-10)9-13(19)17-7-3-1-2-4-11(17)14(20)21/h5-6,8,11H,1-4,7,9H2,(H,20,21).
What are the key properties of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid?
1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64560308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).