ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate

C15H17NO3 — CID 134924827

IUPACethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(N(C)c2ccccc2)CCC1=O
InChIInChI=1S/C15H17NO3/c1-3-19-15(18)14-12(9-10-13(14)17)16(2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyYKUPJXVSCJFVOZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate

ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate (PubChem CID 134924827) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate
PubChem CID134924827
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(N(C)c2ccccc2)CCC1=O
InChIInChI=1S/C15H17NO3/c1-3-19-15(18)14-12(9-10-13(14)17)16(2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyYKUPJXVSCJFVOZ-UHFFFAOYSA-N
XLogP2.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate (CID 134924827) is ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate is CCOC(=O)C1=C(N(C)c2ccccc2)CCC1=O.
What is the InChIKey of ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate?
The InChIKey is YKUPJXVSCJFVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-19-15(18)14-12(9-10-13(14)17)16(2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate?
ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-methylanilino)-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 134924827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).