4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid

C12H15N3O3 — CID 64694972

IUPAC4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cc(N)ccc2C(=O)O)CC1=O
InChIInChI=1S/C12H15N3O3/c1-14-4-5-15(7-11(14)16)10-6-8(13)2-3-9(10)12(17)18/h2-3,6H,4-5,7,13H2,1H3,(H,17,18)
InChIKeyIAJIILPZKGQARM-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.25
Rot. Bonds2

About 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid

4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid (PubChem CID 64694972) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
PubChem CID64694972
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cc(N)ccc2C(=O)O)CC1=O
InChIInChI=1S/C12H15N3O3/c1-14-4-5-15(7-11(14)16)10-6-8(13)2-3-9(10)12(17)18/h2-3,6H,4-5,7,13H2,1H3,(H,17,18)
InChIKeyIAJIILPZKGQARM-UHFFFAOYSA-N
XLogP0.25
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid?
The IUPAC name of 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid (CID 64694972) is 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid is CN1CCN(c2cc(N)ccc2C(=O)O)CC1=O.
What is the InChIKey of 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid?
The InChIKey is IAJIILPZKGQARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-4-5-15(7-11(14)16)10-6-8(13)2-3-9(10)12(17)18/h2-3,6H,4-5,7,13H2,1H3,(H,17,18).
What are the key properties of 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid?
4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 64694972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).