methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

C13H11ClFNO3 — CID 923210

IUPACmethyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C13H11ClFNO3/c1-7-9(13(18)19-2)6-12(17)16(7)8-3-4-11(15)10(14)5-8/h3-5H,6H2,1-2H3
InChIKeyWAMJDSUZUGNNOH-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.66
Rot. Bonds2

About methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 923210) has the molecular formula C13H11ClFNO3 and a molecular weight of 283.69 g/mol. Its IUPAC name is methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID923210
Molecular FormulaC13H11ClFNO3
Molecular Weight283.69 g/mol
Exact Mass283.04
IUPAC Namemethyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C13H11ClFNO3/c1-7-9(13(18)19-2)6-12(17)16(7)8-3-4-11(15)10(14)5-8/h3-5H,6H2,1-2H3
InChIKeyWAMJDSUZUGNNOH-UHFFFAOYSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 923210) is methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)C1.
What is the InChIKey of methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is WAMJDSUZUGNNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO3/c1-7-9(13(18)19-2)6-12(17)16(7)8-3-4-11(15)10(14)5-8/h3-5H,6H2,1-2H3.
What are the key properties of methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 283.69 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 923210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).