(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid

C8H7BrN2O4 — CID 63776895

IUPAC(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C8H7BrN2O4/c9-5-4-11(3-1-2-6(12)13)8(15)10-7(5)14/h1-2,4H,3H2,(H,12,13)(H,10,14,15)/b2-1+
InChIKeyAOLKXGCMXLEAGF-OWOJBTEDSA-N
MW275.06 g/mol
LogP-0.06
Rot. Bonds3

About (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid

(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid (PubChem CID 63776895) has the molecular formula C8H7BrN2O4 and a molecular weight of 275.06 g/mol. Its IUPAC name is (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
PubChem CID63776895
Molecular FormulaC8H7BrN2O4
Molecular Weight275.06 g/mol
Exact Mass273.96
IUPAC Name(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C8H7BrN2O4/c9-5-4-11(3-1-2-6(12)13)8(15)10-7(5)14/h1-2,4H,3H2,(H,12,13)(H,10,14,15)/b2-1+
InChIKeyAOLKXGCMXLEAGF-OWOJBTEDSA-N
XLogP-0.06
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 80546453
2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde
CID 63776711
5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 63779091
[[(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(Z)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(Z)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium
CID 157380882
5-bromo-1-octylpyrimidine-2,4-dione
CID 55237695
5-bromo-1-(4-oxohexyl)pyrimidine-2,4-dione
CID 106801777
5-bromo-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 63778343
4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid
CID 131849851
5-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 63777261
4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106698855
(2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid
CID 56774544
5-bromo-1-(2-hydroxy-3-methoxypropyl)pyrimidine-2,4-dione
CID 15539572

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid (CID 63776895) is (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid is O=C(O)/C=C/Cn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
The InChIKey is AOLKXGCMXLEAGF-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H7BrN2O4/c9-5-4-11(3-1-2-6(12)13)8(15)10-7(5)14/h1-2,4H,3H2,(H,12,13)(H,10,14,15)/b2-1+.
What are the key properties of (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid?
(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid has a molecular weight of 275.06 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 63776895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).