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

C12H15N3O3 — CID 64694563

IUPAC5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(N)cc2C(=O)O)CC1=O
InChIInChI=1S/C12H15N3O3/c1-14-4-5-15(7-11(14)16)10-3-2-8(13)6-9(10)12(17)18/h2-3,6H,4-5,7,13H2,1H3,(H,17,18)
InChIKeyFNMYWDHAYCTXHR-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.25
Rot. Bonds2

About 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid

5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid (PubChem CID 64694563) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
PubChem CID64694563
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(N)cc2C(=O)O)CC1=O
InChIInChI=1S/C12H15N3O3/c1-14-4-5-15(7-11(14)16)10-3-2-8(13)6-9(10)12(17)18/h2-3,6H,4-5,7,13H2,1H3,(H,17,18)
InChIKeyFNMYWDHAYCTXHR-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694972
4-amino-3-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 82795949
5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
CID 103287123
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702
5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79688545
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745193
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713
4-(2-amino-5-chlorophenyl)-1-methylpiperazin-2-one
CID 115469047
5-amino-2-(2-oxopiperidin-1-yl)benzoic acid
CID 63116213
4-(4-acetyl-2-chlorophenyl)-1-methylpiperazin-2-one
CID 64693225
4-(2-amino-4,5-difluorophenyl)-1-methylpiperazin-2-one
CID 112751827

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid?
The IUPAC name of 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid (CID 64694563) is 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid is CN1CCN(c2ccc(N)cc2C(=O)O)CC1=O.
What is the InChIKey of 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid?
The InChIKey is FNMYWDHAYCTXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-4-5-15(7-11(14)16)10-3-2-8(13)6-9(10)12(17)18/h2-3,6H,4-5,7,13H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid?
5-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 5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 64694563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).