methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate

C8H8BrClN2O4 — CID 81098357

IUPACmethyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Br)Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C8H8BrClN2O4/c1-16-7(14)4(9)2-12-3-5(10)6(13)11-8(12)15/h3-4H,2H2,1H3,(H,11,13,15)
InChIKeyCUAUJBQZWQUBSJ-UHFFFAOYSA-N
MW311.52 g/mol
LogP0.13
Rot. Bonds3

About methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate

methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 81098357) has the molecular formula C8H8BrClN2O4 and a molecular weight of 311.52 g/mol. Its IUPAC name is methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID81098357
Molecular FormulaC8H8BrClN2O4
Molecular Weight311.52 g/mol
Exact Mass309.94
IUPAC Namemethyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Br)Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C8H8BrClN2O4/c1-16-7(14)4(9)2-12-3-5(10)6(13)11-8(12)15/h3-4H,2H2,1H3,(H,11,13,15)
InChIKeyCUAUJBQZWQUBSJ-UHFFFAOYSA-N
XLogP0.13
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate
CID 66424752
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782
3-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-ethylpropanamide
CID 66423392
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
CID 66424002
3-(5-chloro-2,4-dioxopyrimidin-1-yl)-N,N-dimethylpropanamide
CID 66424777
3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid
CID 162789632
N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 66425736
5-chloro-1-[(2R)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrimidine-2,4-dione
CID 95904207
5-chloro-1-[2-(propylamino)ethyl]pyrimidine-2,4-dione
CID 66423993
methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate
CID 71858130
5-amino-1-(2-hydroxypropyl)pyrimidine-2,4-dione
CID 65277616
1-[2-(tert-butylamino)ethyl]-5-chloropyrimidine-2,4-dione
CID 66424190

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate (CID 81098357) is methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate is COC(=O)C(Br)Cn1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is CUAUJBQZWQUBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClN2O4/c1-16-7(14)4(9)2-12-3-5(10)6(13)11-8(12)15/h3-4H,2H2,1H3,(H,11,13,15).
What are the key properties of methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate?
methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 311.52 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 81098357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).