methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

C16H15NO4 — CID 44825791

IUPACmethyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCOC(=O)C1CC2=C(CCC2=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H15NO4/c1-21-16(20)12-9-11-13(7-8-14(11)18)17(15(12)19)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKeyAGODHJLQXXKICH-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.83
Rot. Bonds2

About methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (PubChem CID 44825791) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
PubChem CID44825791
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCOC(=O)C1CC2=C(CCC2=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H15NO4/c1-21-16(20)12-9-11-13(7-8-14(11)18)17(15(12)19)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKeyAGODHJLQXXKICH-UHFFFAOYSA-N
XLogP1.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (CID 44825791) is methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is COC(=O)C1CC2=C(CCC2=O)N(c2ccccc2)C1=O.
What is the InChIKey of methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The InChIKey is AGODHJLQXXKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-21-16(20)12-9-11-13(7-8-14(11)18)17(15(12)19)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3.
What are the key properties of methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dioxo-1-phenyl-3,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 44825791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).