2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid

C12H11N3O4 — CID 116690588

IUPAC2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C1CN(c2nc3ccc(C(=O)O)cc3o2)CCN1
InChIInChI=1S/C12H11N3O4/c16-10-6-15(4-3-13-10)12-14-8-2-1-7(11(17)18)5-9(8)19-12/h1-2,5H,3-4,6H2,(H,13,16)(H,17,18)
InChIKeyXGKVWHWCHAOZOJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.46
Rot. Bonds2

About 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid

2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690588) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690588
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C1CN(c2nc3ccc(C(=O)O)cc3o2)CCN1
InChIInChI=1S/C12H11N3O4/c16-10-6-15(4-3-13-10)12-14-8-2-1-7(11(17)18)5-9(8)19-12/h1-2,5H,3-4,6H2,(H,13,16)(H,17,18)
InChIKeyXGKVWHWCHAOZOJ-UHFFFAOYSA-N
XLogP0.46
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid (CID 116690588) is 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid is O=C1CN(c2nc3ccc(C(=O)O)cc3o2)CCN1.
What is the InChIKey of 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is XGKVWHWCHAOZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-10-6-15(4-3-13-10)12-14-8-2-1-7(11(17)18)5-9(8)19-12/h1-2,5H,3-4,6H2,(H,13,16)(H,17,18).
What are the key properties of 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).