4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid

C11H9N5O4 — CID 945389

IUPAC4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESNc1[nH]c(=O)[nH]c(=O)c1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H9N5O4/c12-8-7(9(17)14-11(20)13-8)16-15-6-3-1-5(2-4-6)10(18)19/h1-4H,(H,18,19)(H4,12,13,14,17,20)/b16-15+
InChIKeyLJWBAFKWGIMQNJ-FOCLMDBBSA-N
MW275.22 g/mol
LogP0.76
Rot. Bonds3

About 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid

4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid (PubChem CID 945389) has the molecular formula C11H9N5O4 and a molecular weight of 275.22 g/mol. Its IUPAC name is 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
PubChem CID945389
Molecular FormulaC11H9N5O4
Molecular Weight275.22 g/mol
Exact Mass275.07
IUPAC Name4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESNc1[nH]c(=O)[nH]c(=O)c1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H9N5O4/c12-8-7(9(17)14-11(20)13-8)16-15-6-3-1-5(2-4-6)10(18)19/h1-4H,(H,18,19)(H4,12,13,14,17,20)/b16-15+
InChIKeyLJWBAFKWGIMQNJ-FOCLMDBBSA-N
XLogP0.76
TPSA153.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The IUPAC name of 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid (CID 945389) is 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid is Nc1[nH]c(=O)[nH]c(=O)c1/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The InChIKey is LJWBAFKWGIMQNJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H9N5O4/c12-8-7(9(17)14-11(20)13-8)16-15-6-3-1-5(2-4-6)10(18)19/h1-4H,(H,18,19)(H4,12,13,14,17,20)/b16-15+.
What are the key properties of 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid has a molecular weight of 275.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid is sourced from PubChem (CID 945389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).