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

C13H11Cl2NO3 — CID 740860

IUPACmethyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)C1
InChIInChI=1S/C13H11Cl2NO3/c1-7-9(13(18)19-2)6-12(17)16(7)8-3-4-10(14)11(15)5-8/h3-5H,6H2,1-2H3
InChIKeyRQCFVZLCAUMJJM-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.18
Rot. Bonds2

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

methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 740860) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID740860
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Namemethyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)C1
InChIInChI=1S/C13H11Cl2NO3/c1-7-9(13(18)19-2)6-12(17)16(7)8-3-4-10(14)11(15)5-8/h3-5H,6H2,1-2H3
InChIKeyRQCFVZLCAUMJJM-UHFFFAOYSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-chlorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 675085
Methyl 4-(3,4-dichloroanilino)-4-oxo-2-butenoate
CID 851804
Methyl 1-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pyrroline-3-carboxylate
CID 745111
Methyl 1-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-pyrroline-3-carboxylate
CID 923210
Methyl 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 647068
(Z)-methyl 4-(3,4-dichlorophenylamino)-4-oxobut-2-enoate
CID 1820218
(3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one
CID 46903388
methyl 1-(4-chlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 740858
Ethyl 1-(4-chlorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11493244
Methyl 4-(3,4-dichloroanilino)-4-oxobut-2-enoate
CID 851803
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
3-[1-(3,4-Dichloroanilino)ethylidene]oxolan-2-one
CID 307951

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 740860) is methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)C1.
What is the InChIKey of methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is RQCFVZLCAUMJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c1-7-9(13(18)19-2)6-12(17)16(7)8-3-4-10(14)11(15)5-8/h3-5H,6H2,1-2H3.
What are the key properties of methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 300.14 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dichlorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 740860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).