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

C14H15NO3 — CID 562928

IUPACmethyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)C1
InChIInChI=1S/C14H15NO3/c1-9-5-4-6-11(7-9)15-10(2)12(8-13(15)16)14(17)18-3/h4-7H,8H2,1-3H3
InChIKeyIKKQZBJITJRAMN-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.18
Rot. Bonds2

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

methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 562928) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID562928
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)C1
InChIInChI=1S/C14H15NO3/c1-9-5-4-6-11(7-9)15-10(2)12(8-13(15)16)14(17)18-3/h4-7H,8H2,1-3H3
InChIKeyIKKQZBJITJRAMN-UHFFFAOYSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate (CID 562928) is methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)C1.
What is the InChIKey of methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is IKKQZBJITJRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-5-4-6-11(7-9)15-10(2)12(8-13(15)16)14(17)18-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate?
methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-(3-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 562928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).