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

C12H9N4O5- — CID 2125591

IUPAC3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1/N=N/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H10N4O5/c1-5-2-3-6(11(19)20)4-7(5)15-16-8-9(17)13-12(21)14-10(8)18/h2-4H,1H3,(H,19,20)(H3,13,14,17,18,21)/p-1/b16-15+
InChIKeyNNYGOOHTZILSIG-FOCLMDBBSA-M
MW289.23 g/mol
LogP-0.14
Rot. Bonds3

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

3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate (PubChem CID 2125591) has the molecular formula C12H9N4O5- and a molecular weight of 289.23 g/mol. Its IUPAC name is 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate.

Molecular Properties

Compound Name3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate
PubChem CID2125591
Molecular FormulaC12H9N4O5-
Molecular Weight289.23 g/mol
Exact Mass289.06
IUPAC Name3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1/N=N/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H10N4O5/c1-5-2-3-6(11(19)20)4-7(5)15-16-8-9(17)13-12(21)14-10(8)18/h2-4H,1H3,(H,19,20)(H3,13,14,17,18,21)/p-1/b16-15+
InChIKeyNNYGOOHTZILSIG-FOCLMDBBSA-M
XLogP-0.14
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-4-methylbenzoate?
The IUPAC name of 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate (CID 2125591) is 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate.
What is the SMILES notation for 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate?
The canonical SMILES for 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1/N=N/c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate?
The InChIKey is NNYGOOHTZILSIG-FOCLMDBBSA-M. The full InChI is InChI=1S/C12H10N4O5/c1-5-2-3-6(11(19)20)4-7(5)15-16-8-9(17)13-12(21)14-10(8)18/h2-4H,1H3,(H,19,20)(H3,13,14,17,18,21)/p-1/b16-15+.
What are the key properties of 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate?
3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate has a molecular weight of 289.23 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoate is sourced from PubChem (CID 2125591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).