4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid

C12H11N3O6 — CID 66062414

IUPAC4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(C(=O)O)cc2O)CC(=O)N1
InChIInChI=1S/C12H11N3O6/c16-8-3-6(11(19)20)1-2-7(8)13-12(21)15-4-9(17)14-10(18)5-15/h1-3,16H,4-5H2,(H,13,21)(H,19,20)(H,14,17,18)
InChIKeyRIQHFBQKAKGMOF-UHFFFAOYSA-N
MW293.23 g/mol
LogP-0.42
Rot. Bonds2

About 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid

4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid (PubChem CID 66062414) has the molecular formula C12H11N3O6 and a molecular weight of 293.23 g/mol. Its IUPAC name is 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid
PubChem CID66062414
Molecular FormulaC12H11N3O6
Molecular Weight293.23 g/mol
Exact Mass293.06
IUPAC Name4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(C(=O)O)cc2O)CC(=O)N1
InChIInChI=1S/C12H11N3O6/c16-8-3-6(11(19)20)1-2-7(8)13-12(21)15-4-9(17)14-10(18)5-15/h1-3,16H,4-5H2,(H,13,21)(H,19,20)(H,14,17,18)
InChIKeyRIQHFBQKAKGMOF-UHFFFAOYSA-N
XLogP-0.42
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61435039
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
CID 113485748
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
N-(4-amino-2-hydroxyphenyl)pyrrolidine-1-carboxamide
CID 91075278
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195
3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid
CID 60827184
3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid
CID 60825037

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid (CID 66062414) is 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid is O=C1CN(C(=O)Nc2ccc(C(=O)O)cc2O)CC(=O)N1.
What is the InChIKey of 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid?
The InChIKey is RIQHFBQKAKGMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c16-8-3-6(11(19)20)1-2-7(8)13-12(21)15-4-9(17)14-10(18)5-15/h1-3,16H,4-5H2,(H,13,21)(H,19,20)(H,14,17,18).
What are the key properties of 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid?
4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid has a molecular weight of 293.23 g/mol, XLogP of -0.42, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 66062414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).