3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid

C11H8N4O5 — CID 942729

IUPAC3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C11H8N4O5/c16-8-7(9(17)13-11(20)12-8)15-14-6-3-1-2-5(4-6)10(18)19/h1-4H,(H,18,19)(H3,12,13,16,17,20)/b15-14+
InChIKeyAUKWGXNJASOZFT-CCEZHUSRSA-N
MW276.21 g/mol
LogP0.88
Rot. Bonds3

About 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid

3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid (PubChem CID 942729) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
PubChem CID942729
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C11H8N4O5/c16-8-7(9(17)13-11(20)12-8)15-14-6-3-1-2-5(4-6)10(18)19/h1-4H,(H,18,19)(H3,12,13,16,17,20)/b15-14+
InChIKeyAUKWGXNJASOZFT-CCEZHUSRSA-N
XLogP0.88
TPSA147.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 50.88
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 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The IUPAC name of 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid (CID 942729) is 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid.
What is the SMILES notation for 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The canonical SMILES for 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid is O=C(O)c1cccc(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The InChIKey is AUKWGXNJASOZFT-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H8N4O5/c16-8-7(9(17)13-11(20)12-8)15-14-6-3-1-2-5(4-6)10(18)19/h1-4H,(H,18,19)(H3,12,13,16,17,20)/b15-14+.
What are the key properties of 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid has a molecular weight of 276.21 g/mol, XLogP of 0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid is sourced from PubChem (CID 942729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).