2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid

C13H16BrN3O4 — CID 43521370

IUPAC2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)Cn2cc(Br)ccc2=O)CC1
InChIInChI=1S/C13H16BrN3O4/c14-10-1-2-11(18)17(7-10)8-12(19)16-5-3-15(4-6-16)9-13(20)21/h1-2,7H,3-6,8-9H2,(H,20,21)
InChIKeyATANQSLUFASLNL-UHFFFAOYSA-N
MW358.19 g/mol
LogP-0.16
Rot. Bonds4

About 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid

2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid (PubChem CID 43521370) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid
PubChem CID43521370
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)Cn2cc(Br)ccc2=O)CC1
InChIInChI=1S/C13H16BrN3O4/c14-10-1-2-11(18)17(7-10)8-12(19)16-5-3-15(4-6-16)9-13(20)21/h1-2,7H,3-6,8-9H2,(H,20,21)
InChIKeyATANQSLUFASLNL-UHFFFAOYSA-N
XLogP-0.16
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid (CID 43521370) is 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)Cn2cc(Br)ccc2=O)CC1.
What is the InChIKey of 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid?
The InChIKey is ATANQSLUFASLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c14-10-1-2-11(18)17(7-10)8-12(19)16-5-3-15(4-6-16)9-13(20)21/h1-2,7H,3-6,8-9H2,(H,20,21).
What are the key properties of 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid?
2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid has a molecular weight of 358.19 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).