methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate

C11H9ClN2O5 — CID 71858130

IUPACmethyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C11H9ClN2O5/c1-18-10(16)8-6(2-3-19-8)4-14-5-7(12)9(15)13-11(14)17/h2-3,5H,4H2,1H3,(H,13,15,17)
InChIKeyGWWMJDKXOJGBNN-UHFFFAOYSA-N
MW284.66 g/mol
LogP0.62
Rot. Bonds3

About methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate

methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate (PubChem CID 71858130) has the molecular formula C11H9ClN2O5 and a molecular weight of 284.66 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate
PubChem CID71858130
Molecular FormulaC11H9ClN2O5
Molecular Weight284.66 g/mol
Exact Mass284.02
IUPAC Namemethyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C11H9ClN2O5/c1-18-10(16)8-6(2-3-19-8)4-14-5-7(12)9(15)13-11(14)17/h2-3,5H,4H2,1H3,(H,13,15,17)
InChIKeyGWWMJDKXOJGBNN-UHFFFAOYSA-N
XLogP0.62
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.66
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate (CID 71858130) is methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate is COC(=O)c1occc1Cn1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate?
The InChIKey is GWWMJDKXOJGBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O5/c1-18-10(16)8-6(2-3-19-8)4-14-5-7(12)9(15)13-11(14)17/h2-3,5H,4H2,1H3,(H,13,15,17).
What are the key properties of methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate?
methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate has a molecular weight of 284.66 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 71858130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).