2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid

C12H15N3O3 — CID 104824232

IUPAC2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid
SMILESNc1cccc(CN2CCNC(=O)C2)c1C(=O)O
InChIInChI=1S/C12H15N3O3/c13-9-3-1-2-8(11(9)12(17)18)6-15-5-4-14-10(16)7-15/h1-3H,4-7,13H2,(H,14,16)(H,17,18)
InChIKeyKCBFRPLRUYTZRH-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.10
Rot. Bonds3

About 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid

2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid (PubChem CID 104824232) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid
PubChem CID104824232
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid
SMILESNc1cccc(CN2CCNC(=O)C2)c1C(=O)O
InChIInChI=1S/C12H15N3O3/c13-9-3-1-2-8(11(9)12(17)18)6-15-5-4-14-10(16)7-15/h1-3H,4-7,13H2,(H,14,16)(H,17,18)
InChIKeyKCBFRPLRUYTZRH-UHFFFAOYSA-N
XLogP-0.10
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
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 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid (CID 104824232) is 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid is Nc1cccc(CN2CCNC(=O)C2)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid?
The InChIKey is KCBFRPLRUYTZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-9-3-1-2-8(11(9)12(17)18)6-15-5-4-14-10(16)7-15/h1-3H,4-7,13H2,(H,14,16)(H,17,18).
What are the key properties of 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid?
2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid has a molecular weight of 249.27 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104824232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).