(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid

C9H8N2O6 — CID 122443719

IUPAC(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H8N2O6/c12-6(13)1-2-7(14)17-4-5-3-10-9(16)11-8(5)15/h1-3H,4H2,(H,12,13)(H2,10,11,15,16)/b2-1+
InChIKeyYEPPJSNDYPMVBF-OWOJBTEDSA-N
MW240.17 g/mol
LogP-1.25
Rot. Bonds4

About (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid

(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid (PubChem CID 122443719) has the molecular formula C9H8N2O6 and a molecular weight of 240.17 g/mol. Its IUPAC name is (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid
PubChem CID122443719
Molecular FormulaC9H8N2O6
Molecular Weight240.17 g/mol
Exact Mass240.04
IUPAC Name(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H8N2O6/c12-6(13)1-2-7(14)17-4-5-3-10-9(16)11-8(5)15/h1-3H,4H2,(H,12,13)(H2,10,11,15,16)/b2-1+
InChIKeyYEPPJSNDYPMVBF-OWOJBTEDSA-N
XLogP-1.25
TPSA129.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667402
4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate
CID 122463757
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
[(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate
CID 121224175
CID 158810794
CID 158810794
bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
CID 70550921
3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxypropanoic acid
CID 130387264
(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 159309852
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
5-(3-aminoprop-2-enyl)-1H-pyrimidine-2,4-dione
CID 66606465
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
5-(4-bromobut-3-enoxymethyl)-1H-pyrimidine-2,4-dione
CID 173248084

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid (CID 122443719) is (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is YEPPJSNDYPMVBF-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8N2O6/c12-6(13)1-2-7(14)17-4-5-3-10-9(16)11-8(5)15/h1-3H,4H2,(H,12,13)(H2,10,11,15,16)/b2-1+.
What are the key properties of (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 240.17 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 122443719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).