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

C11H7ClN4O5 — CID 4764240

IUPAC2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C11H7ClN4O5/c12-6-3-4(1-2-5(6)10(19)20)15-16-7-8(17)13-11(21)14-9(7)18/h1-3H,(H,19,20)(H3,13,14,17,18,21)/b16-15+
InChIKeyXTGARFYTYPSXMR-FOCLMDBBSA-N
MW310.65 g/mol
LogP1.54
Rot. Bonds3

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

2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid (PubChem CID 4764240) has the molecular formula C11H7ClN4O5 and a molecular weight of 310.65 g/mol. Its IUPAC name is 2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
PubChem CID4764240
Molecular FormulaC11H7ClN4O5
Molecular Weight310.65 g/mol
Exact Mass310.01
IUPAC Name2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C11H7ClN4O5/c12-6-3-4(1-2-5(6)10(19)20)15-16-7-8(17)13-11(21)14-9(7)18/h1-3H,(H,19,20)(H3,13,14,17,18,21)/b16-15+
InChIKeyXTGARFYTYPSXMR-FOCLMDBBSA-N
XLogP1.54
TPSA147.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 51.54
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 2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid (CID 4764240) is 2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The InChIKey is XTGARFYTYPSXMR-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H7ClN4O5/c12-6-3-4(1-2-5(6)10(19)20)15-16-7-8(17)13-11(21)14-9(7)18/h1-3H,(H,19,20)(H3,13,14,17,18,21)/b16-15+.
What are the key properties of 2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid has a molecular weight of 310.65 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid is sourced from PubChem (CID 4764240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).