methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate

C13H13ClN2O3 — CID 171716311

IUPACmethyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCNC1=C(C(=O)OC)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H13ClN2O3/c1-15-11-10(13(18)19-2)7-16(12(11)17)9-5-3-8(14)4-6-9/h3-6,15H,7H2,1-2H3
InChIKeyJNLZNLROHADUAF-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.33
Rot. Bonds3

About methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 171716311) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID171716311
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCNC1=C(C(=O)OC)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H13ClN2O3/c1-15-11-10(13(18)19-2)7-16(12(11)17)9-5-3-8(14)4-6-9/h3-6,15H,7H2,1-2H3
InChIKeyJNLZNLROHADUAF-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate (CID 171716311) is methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate is CNC1=C(C(=O)OC)CN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is JNLZNLROHADUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-15-11-10(13(18)19-2)7-16(12(11)17)9-5-3-8(14)4-6-9/h3-6,15H,7H2,1-2H3.
What are the key properties of methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 171716311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).