ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate

C10H11BrN2O4 — CID 80546453

IUPACethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C10H11BrN2O4/c1-2-17-8(14)4-3-5-13-6-7(11)9(15)12-10(13)16/h3-4,6H,2,5H2,1H3,(H,12,15,16)/b4-3+
InChIKeyZGANMJDQHCHHCV-ONEGZZNKSA-N
MW303.11 g/mol
LogP0.42
Rot. Bonds4

About ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate

ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate (PubChem CID 80546453) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate
PubChem CID80546453
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Nameethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C10H11BrN2O4/c1-2-17-8(14)4-3-5-13-6-7(11)9(15)12-10(13)16/h3-4,6H,2,5H2,1H3,(H,12,15,16)/b4-3+
InChIKeyZGANMJDQHCHHCV-ONEGZZNKSA-N
XLogP0.42
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione
CID 66046583
5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 63779091
diethyl (Z)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404773
[(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
CID 50993876
5-bromo-1-octylpyrimidine-2,4-dione
CID 55237695
ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate
CID 114650558
5-bromo-1-(2-chloroprop-2-enyl)pyrimidine-2,4-dione
CID 63776724
[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 88530712
ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate
CID 5276669
ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate
CID 80546228
ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 10083718
3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpropanehydrazide
CID 79630896

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate (CID 80546453) is ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The InChIKey is ZGANMJDQHCHHCV-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-2-17-8(14)4-3-5-13-6-7(11)9(15)12-10(13)16/h3-4,6H,2,5H2,1H3,(H,12,15,16)/b4-3+.
What are the key properties of ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate?
ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate has a molecular weight of 303.11 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate is sourced from PubChem (CID 80546453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).