methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate

C13H11ClN2O4 — CID 175322634

IUPACmethyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate
SMILESCOC(=O)CCC1=NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H11ClN2O4/c1-20-11(17)7-6-10-12(18)16(13(19)15-10)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3
InChIKeyMARBREQXXGJUPU-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.20
Rot. Bonds4

About methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate

methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate (PubChem CID 175322634) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate
PubChem CID175322634
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Namemethyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate
SMILESCOC(=O)CCC1=NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H11ClN2O4/c1-20-11(17)7-6-10-12(18)16(13(19)15-10)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3
InChIKeyMARBREQXXGJUPU-UHFFFAOYSA-N
XLogP2.20
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate (CID 175322634) is methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate is COC(=O)CCC1=NC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate?
The InChIKey is MARBREQXXGJUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-20-11(17)7-6-10-12(18)16(13(19)15-10)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate?
methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate has a molecular weight of 294.69 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate is sourced from PubChem (CID 175322634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).