ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate

C14H15NO3 — CID 699750

IUPACethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C1
InChIInChI=1S/C14H15NO3/c1-3-18-14(17)12-9-13(16)15(10(12)2)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyBGXXSHSAPUYKKL-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.26
Rot. Bonds3

About ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate

ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate (PubChem CID 699750) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate
PubChem CID699750
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C1
InChIInChI=1S/C14H15NO3/c1-3-18-14(17)12-9-13(16)15(10(12)2)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyBGXXSHSAPUYKKL-UHFFFAOYSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate (CID 699750) is ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C1.
What is the InChIKey of ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate?
The InChIKey is BGXXSHSAPUYKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-18-14(17)12-9-13(16)15(10(12)2)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate?
ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-oxo-1-phenyl-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 699750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).