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

C13H12ClNO3 — CID 675085

IUPACmethyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C13H12ClNO3/c1-8-11(13(17)18-2)7-12(16)15(8)10-5-3-4-9(14)6-10/h3-6H,7H2,1-2H3
InChIKeyXFITWDOAJINQNY-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.52
Rot. Bonds2

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

methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 675085) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID675085
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Namemethyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C13H12ClNO3/c1-8-11(13(17)18-2)7-12(16)15(8)10-5-3-4-9(14)6-10/h3-6H,7H2,1-2H3
InChIKeyXFITWDOAJINQNY-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Pyrroline-3-carboxylic acid, 1-(4-fluorophenyl)-2-methyl-5-oxo-, methyl ester
CID 585868
Methyl 4-[(3-chlorophenyl)amino]-4-oxobutanoate
CID 647202
Methyl 1-(3,4-dichlorophenyl)-2-methyl-5-oxo-2-pyrroline-3-carboxylate
CID 740860
Methyl 1-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pyrroline-3-carboxylate
CID 745111
ethyl 2-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 699750
Methyl 1-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-pyrroline-3-carboxylate
CID 923210
Methyl 1-(4-chlorophenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 24105546
methyl (4Z)-4-(3-chlorobenzylidene)-1-(4-fluorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5994914
1-(3-Chlorophenyl)-5-fluoro-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
CID 20303734
Methyl 2-methyl-1-(3-methylphenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 562928
Ethyl (4Z)-4-(3-chlorobenzylidene)-2-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5290174
methyl 1-(4-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 740858

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 675085) is methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)C1.
What is the InChIKey of methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is XFITWDOAJINQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8-11(13(17)18-2)7-12(16)15(8)10-5-3-4-9(14)6-10/h3-6H,7H2,1-2H3.
What are the key properties of methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 675085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).