(Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid

C14H10N2O6 — CID 134815789

IUPAC(Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H10N2O6/c17-10(6-11(18)13(20)21)9-7-16(14(22)15-12(9)19)8-4-2-1-3-5-8/h1-7,17H,(H,20,21)(H,15,19,22)/b10-6-
InChIKeyQDEQAAXKAQHYAW-POHAHGRESA-N
MW302.24 g/mol
LogP0.08
Rot. Bonds4

About (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 134815789) has the molecular formula C14H10N2O6 and a molecular weight of 302.24 g/mol. Its IUPAC name is (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID134815789
Molecular FormulaC14H10N2O6
Molecular Weight302.24 g/mol
Exact Mass302.05
IUPAC Name(Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H10N2O6/c17-10(6-11(18)13(20)21)9-7-16(14(22)15-12(9)19)8-4-2-1-3-5-8/h1-7,17H,(H,20,21)(H,15,19,22)/b10-6-
InChIKeyQDEQAAXKAQHYAW-POHAHGRESA-N
XLogP0.08
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 134815789) is (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is QDEQAAXKAQHYAW-POHAHGRESA-N. The full InChI is InChI=1S/C14H10N2O6/c17-10(6-11(18)13(20)21)9-7-16(14(22)15-12(9)19)8-4-2-1-3-5-8/h1-7,17H,(H,20,21)(H,15,19,22)/b10-6-.
What are the key properties of (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 302.24 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,4-dioxo-1-phenylpyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 134815789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).