methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate

C13H10N2O6 — CID 146000268

IUPACmethyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc(=O)n(O)c(=O)[nH]2)cc1
InChIInChI=1S/C13H10N2O6/c1-21-12(18)8-4-2-7(3-5-8)11(17)9-6-10(16)15(20)13(19)14-9/h2-6,20H,1H3,(H,14,19)
InChIKeyLCXZAGLCUULCPV-UHFFFAOYSA-N
MW290.23 g/mol
LogP-0.21
Rot. Bonds3

About methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate

methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate (PubChem CID 146000268) has the molecular formula C13H10N2O6 and a molecular weight of 290.23 g/mol. Its IUPAC name is methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate
PubChem CID146000268
Molecular FormulaC13H10N2O6
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Namemethyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc(=O)n(O)c(=O)[nH]2)cc1
InChIInChI=1S/C13H10N2O6/c1-21-12(18)8-4-2-7(3-5-8)11(17)9-6-10(16)15(20)13(19)14-9/h2-6,20H,1H3,(H,14,19)
InChIKeyLCXZAGLCUULCPV-UHFFFAOYSA-N
XLogP-0.21
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate?
The IUPAC name of methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate (CID 146000268) is methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate?
The canonical SMILES for methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate is COC(=O)c1ccc(C(=O)c2cc(=O)n(O)c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate?
The InChIKey is LCXZAGLCUULCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6/c1-21-12(18)8-4-2-7(3-5-8)11(17)9-6-10(16)15(20)13(19)14-9/h2-6,20H,1H3,(H,14,19).
What are the key properties of methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate?
methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate has a molecular weight of 290.23 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxy-2,4-dioxo-1H-pyrimidine-6-carbonyl)benzoate is sourced from PubChem (CID 146000268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).