cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate

C13H15NO4 — CID 146631325

IUPACcyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate
SMILESNC(=O)CCC(=O)C(=O)OCC1=CC=CC=CC1
InChIInChI=1S/C13H15NO4/c14-12(16)8-7-11(15)13(17)18-9-10-5-3-1-2-4-6-10/h1-5H,6-9H2,(H2,14,16)
InChIKeyKVXMSTJUJRGOFS-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.81
Rot. Bonds6

About cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate

cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate (PubChem CID 146631325) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate.

Molecular Properties

Compound Namecyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate
PubChem CID146631325
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namecyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate
SMILESNC(=O)CCC(=O)C(=O)OCC1=CC=CC=CC1
InChIInChI=1S/C13H15NO4/c14-12(16)8-7-11(15)13(17)18-9-10-5-3-1-2-4-6-10/h1-5H,6-9H2,(H2,14,16)
InChIKeyKVXMSTJUJRGOFS-UHFFFAOYSA-N
XLogP0.81
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate?
The IUPAC name of cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate (CID 146631325) is cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate.
What is the SMILES notation for cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate?
The canonical SMILES for cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate is NC(=O)CCC(=O)C(=O)OCC1=CC=CC=CC1.
What is the InChIKey of cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate?
The InChIKey is KVXMSTJUJRGOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c14-12(16)8-7-11(15)13(17)18-9-10-5-3-1-2-4-6-10/h1-5H,6-9H2,(H2,14,16).
What are the key properties of cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate?
cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate has a molecular weight of 249.27 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate is sourced from PubChem (CID 146631325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).